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Showing metabocard for Pemetrexed (HMDB0014780)

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enzymes (5)transporters (1) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:44 UTC
HMDB IDHMDB0014780
Secondary Accession Numbers
  • HMDB14780
Metabolite Identification
Common NamePemetrexed
DescriptionPemetrexed is only found in individuals that have used or taken this drug. It is a chemotherapy drug manufactured and marketed by Eli Lilly and Company. Its indications are the treatment of pleural mesothelioma as well as non-small cell lung cancer.Pemetrexed is an antifolate containing the pyrrolopyrimidine-based nucleus that exerts its antineoplastic activity by disrupting folate-dependent metabolic processes essential for cell replication. In vitro studies have shown that pemetrexed inhibits thymidylate synthase (TS), dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT), all folate-dependent enzymes involved in the de novo biosynthesis of thymidine and purine nucleotides. Pemetrexed is transported into cells by both the reduced folate carrier and membrane folate binding protein transport systems. Once in the cell, pemetrexed is converted to polyglutamate forms by the enzyme folylpolyglutamate synthetase. The polyglutamate forms are retained in cells and are inhibitors of TS and GARFT. Polyglutamation is a time- and concentration-dependent process that occurs in tumor cells and, to a lesser extent, in normal tissues. Polyglutamated metabolites have an increased intracellular half-life resulting in prolonged drug action in malignant cells.
Structure
Data?1582753220
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014780 (Pemetrexed)

642
  Mrv0541 02231214512D          

 31 33  0  0  1  0            999 V2000
    3.5220   -2.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5549    1.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331    2.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278    1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802    4.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    3.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -4.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132    1.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -4.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -2.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695    1.9343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6185    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8748    3.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 28  2  0  0  0  0
  3 30  1  0  0  0  0
  4 30  2  0  0  0  0
  5 31  1  0  0  0  0
  6 31  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
 19  8  1  6  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 24  1  0  0  0  0
 10 29  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0014780 (Pemetrexed)

HMDB0014780
     RDKit          3D
Pemetrexed
 52 54  0  0  0  0  0  0  0  0999 V2000
   -9.2214   -0.0496    2.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350    0.0624    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7482    0.9548    0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375    1.0732   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4360    1.9366   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574    0.2879    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    0.2036   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    1.0321   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    0.5988   -2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    0.3549   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.8700   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -1.0601   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    0.0123   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -0.2167   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -1.3830    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.8426    0.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    0.6627    0.5153 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9064   -0.0221   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -0.2359   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1278   -0.8933   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5766   -1.1845   -2.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704   -1.1706   -0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -0.0177    1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -0.2908    2.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786   -0.3802    2.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    1.2507   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    1.4343   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -0.7786    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083   -1.2330    1.5173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6784   -0.6061    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976   -0.7021    1.9319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6907    0.8136    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6864   -0.9634    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    2.0414   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    1.2877   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -0.3374   -2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    1.3531   -2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -1.7786   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668   -2.0452   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    1.8154   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    1.6899    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223    0.6135   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595   -0.9999   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137   -0.9012    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068    0.7256    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972   -1.7522   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076   -1.2405    3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    2.1486   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    2.4304   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -1.1235    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -1.9848    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078   -1.4048    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 13 26  1  0
 26 27  2  0
  7 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31  2  1  0
 30  6  2  0
 27 10  1  0
  1 32  1  0
  1 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 16 40  1  0
 17 41  1  1
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END
Download

3D SDF for HMDB0014780 (Pemetrexed)

642
  Mrv0541 02231214512D          

 31 33  0  0  1  0            999 V2000
    3.5220   -2.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5549    1.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331    2.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278    1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802    4.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    3.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -4.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132    1.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -4.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -2.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695    1.9343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6185    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8748    3.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 28  2  0  0  0  0
  3 30  1  0  0  0  0
  4 30  2  0  0  0  0
  5 31  1  0  0  0  0
  6 31  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
 19  8  1  6  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 24  1  0  0  0  0
 10 29  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014780

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m1/s1

> <INCHI_KEY>
WBXPDJSOTKVWSJ-CYBMUJFWSA-N

> <FORMULA>
C20H21N5O6

> <MOLECULAR_WEIGHT>
427.4106

> <EXACT_MASS>
427.149183429

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.03564480938724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.7342760646421532

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2181809385518445

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3422534390712277

> <JCHEM_PKA_STRONGEST_BASIC>
0.9618198949408266

> <JCHEM_POLAR_SURFACE_AREA>
186.97

> <JCHEM_REFRACTIVITY>
109.44959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pemetrexed

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014780 (Pemetrexed)

HMDB0014780
     RDKit          3D
Pemetrexed
 52 54  0  0  0  0  0  0  0  0999 V2000
   -9.2214   -0.0496    2.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350    0.0624    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7482    0.9548    0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375    1.0732   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4360    1.9366   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574    0.2879    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    0.2036   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    1.0321   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    0.5988   -2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    0.3549   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.8700   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -1.0601   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    0.0123   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -0.2167   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -1.3830    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.8426    0.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    0.6627    0.5153 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9064   -0.0221   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -0.2359   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1278   -0.8933   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5766   -1.1845   -2.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704   -1.1706   -0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -0.0177    1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -0.2908    2.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786   -0.3802    2.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    1.2507   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    1.4343   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -0.7786    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083   -1.2330    1.5173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6784   -0.6061    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976   -0.7021    1.9319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6907    0.8136    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6864   -0.9634    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    2.0414   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    1.2877   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -0.3374   -2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    1.3531   -2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -1.7786   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668   -2.0452   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    1.8154   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    1.6899    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223    0.6135   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595   -0.9999   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137   -0.9012    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068    0.7256    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972   -1.7522   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076   -1.2405    3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    2.1486   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    2.4304   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -1.1235    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -1.9848    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078   -1.4048    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 13 26  1  0
 26 27  2  0
  7 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31  2  1  0
 30  6  2  0
 27 10  1  0
  1 32  1  0
  1 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 16 40  1  0
 17 41  1  1
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END
Download

PDB for HMDB0014780 (Pemetrexed)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 642                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       6.574  -3.967   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      12.236   2.976   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      17.235   5.392   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      17.785   2.782   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      14.150   8.831   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      12.164   7.049   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       9.365  -8.286   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      14.771   2.147   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       6.574  -8.587   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       5.241  -6.277   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       3.907  -8.587   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.844  -4.344   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.365  -5.807   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.351  -4.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.908  -6.277   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.829  -2.562   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.908  -7.817   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.264  -7.047   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.250   3.611   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.221   4.757   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.801  -1.416   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.336  -2.245   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.786   0.365   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.574  -5.507   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.700   6.221   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.279   0.048   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.814  -0.781   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.264   1.829   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.241  -7.817   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.757   3.928   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.671   7.367   0.000  0.00  0.00           C+0
CONECT    1   24                                                            
CONECT    2   28                                                            
CONECT    3   30                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   31                                                            
CONECT    7   17   18                                                       
CONECT    8   19   28                                                       
CONECT    9   17   29                                                       
CONECT   10   24   29                                                       
CONECT   11   29                                                            
CONECT   12   13   14                                                       
CONECT   13   12   15   18                                                  
CONECT   14   12   16                                                       
CONECT   15   13   17   24                                                  
CONECT   16   14   21   22                                                  
CONECT   17    7    9   15                                                  
CONECT   18    7   13                                                       
CONECT   19    8   20   30                                                  
CONECT   20   19   25                                                       
CONECT   21   16   26                                                       
CONECT   22   16   27                                                       
CONECT   23   26   27   28                                                  
CONECT   24    1   10   15                                                  
CONECT   25   20   31                                                       
CONECT   26   21   23                                                       
CONECT   27   22   23                                                       
CONECT   28    2    8   23                                                  
CONECT   29    9   10   11                                                  
CONECT   30    3    4   19                                                  
CONECT   31    5    6   25                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END
Download

3D PDB for HMDB0014780 (Pemetrexed)

COMPND    HMDB0014780
HETATM    1  N1  UNL     1      -9.221  -0.050   2.219  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.935   0.062   1.575  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.748   0.955   0.581  1.00  0.00           N  
HETATM    4  C2  UNL     1      -6.537   1.073  -0.040  1.00  0.00           C  
HETATM    5  O1  UNL     1      -6.436   1.937  -0.965  1.00  0.00           O  
HETATM    6  C3  UNL     1      -5.457   0.288   0.321  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.125   0.204  -0.117  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.638   1.032  -1.198  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.580   0.599  -2.114  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.229   0.355  -1.623  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.700  -0.870  -1.325  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.580  -1.060  -0.870  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.447   0.012  -0.677  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.809  -0.217  -0.179  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.142  -1.383   0.069  1.00  0.00           O  
HETATM   16  N3  UNL     1       3.724   0.843   0.017  1.00  0.00           N  
HETATM   17  C12 UNL     1       5.061   0.663   0.515  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.906  -0.022  -0.496  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.325  -0.236  -0.054  1.00  0.00           C  
HETATM   20  C15 UNL     1       8.128  -0.893  -1.138  1.00  0.00           C  
HETATM   21  O3  UNL     1       7.577  -1.185  -2.226  1.00  0.00           O  
HETATM   22  O4  UNL     1       9.470  -1.171  -0.927  1.00  0.00           O  
HETATM   23  C16 UNL     1       4.983  -0.018   1.834  1.00  0.00           C  
HETATM   24  O5  UNL     1       3.856  -0.291   2.305  1.00  0.00           O  
HETATM   25  O6  UNL     1       6.079  -0.380   2.597  1.00  0.00           O  
HETATM   26  C17 UNL     1       0.946   1.251  -0.968  1.00  0.00           C  
HETATM   27  C18 UNL     1      -0.338   1.434  -1.424  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.568  -0.779   0.680  1.00  0.00           C  
HETATM   29  N4  UNL     1      -4.508  -1.233   1.517  1.00  0.00           N  
HETATM   30  C20 UNL     1      -5.678  -0.606   1.331  1.00  0.00           C  
HETATM   31  N5  UNL     1      -6.898  -0.702   1.932  1.00  0.00           N  
HETATM   32  H1  UNL     1      -9.691   0.814   2.513  1.00  0.00           H  
HETATM   33  H2  UNL     1      -9.686  -0.963   2.397  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.402   2.041  -0.738  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.531   1.288  -1.882  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.876  -0.337  -2.686  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.501   1.353  -2.970  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.313  -1.779  -1.448  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.967  -2.045  -0.638  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.409   1.815  -0.212  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.524   1.690   0.669  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.922   0.614  -1.413  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.460  -1.000  -0.763  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.414  -0.901   0.843  1.00  0.00           H  
HETATM   45  H14 UNL     1       7.807   0.726   0.205  1.00  0.00           H  
HETATM   46  H15 UNL     1       9.997  -1.752  -1.543  1.00  0.00           H  
HETATM   47  H16 UNL     1       6.108  -1.241   3.164  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.581   2.149  -0.837  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.686   2.430  -1.642  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.532  -1.124   0.640  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.395  -1.985   2.244  1.00  0.00           H  
HETATM   52  H21 UNL     1      -7.008  -1.405   2.699  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3    3   31
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   30   30
CONECT    7    8   28   28
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   11   27
CONECT   11   12   38
CONECT   12   13   13   39
CONECT   13   14   26
CONECT   14   15   15   16
CONECT   16   17   40
CONECT   17   18   23   41
CONECT   18   19   42   43
CONECT   19   20   44   45
CONECT   20   21   21   22
CONECT   22   46
CONECT   23   24   24   25
CONECT   25   47
CONECT   26   27   27   48
CONECT   27   49
CONECT   28   29   50
CONECT   29   30   51
CONECT   30   31
CONECT   31   52
END
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SMILES for HMDB0014780 (Pemetrexed)

NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)N1
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INCHI for HMDB0014780 (Pemetrexed)

InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
LY231514HMDB
Pemetrexed disodiumHMDB
MTAHMDB
N-(4-(2-(2-Amino-3,4-dihydro-4-oxo-7H-pyrrolo(2,3-D)pyrimdin-5-yl)ethyl)benzoyl)glutamic acidHMDB
Disodium, pemetrexedHMDB
ALIMTAHMDB
(2R)-2-{[4-(2-{4-hydroxy-2-imino-1H,2H,7H-pyrrolo[2,3-D]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioateGenerator
PemetrexedMeSH
Chemical FormulaC20H21N5O6
Average Molecular Weight427.4106
Monoisotopic Molecular Weight427.149183429
IUPAC Name(2R)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioic acid
Traditional Namepemetrexed
CAS Registry Number150399-23-8
SMILES
NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)N1
InChI Identifier
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m1/s1
InChI KeyWBXPDJSOTKVWSJ-CYBMUJFWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • Hippuric acid or derivatives
  • Hippuric acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Benzamide
  • Benzoic acid or derivatives
  • Pyrrolo[2,3-d]pyrimidine
  • Pyrrolopyrimidine
  • Benzoyl
  • Hydroxypyrimidine
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Substituted pyrrole
  • Pyrimidine
  • Heteroaromatic compound
  • Pyrrole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.046 g/LNot Available
LogP-1.5Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.046 g/LALOGPS
logP0.11ALOGPS
logP0.73ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)0.96ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area186.97 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity109.45 m³·mol⁻¹ChemAxon
Polarizability43.04 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+201.59231661259
DarkChem[M-H]-191.53631661259
DeepCCS[M+H]+191.94730932474
DeepCCS[M-H]-189.55230932474
DeepCCS[M-2H]-222.61530932474
DeepCCS[M+Na]+197.96530932474
AllCCS[M+H]+197.332859911
AllCCS[M+H-H2O]+195.032859911
AllCCS[M+NH4]+199.432859911
AllCCS[M+Na]+200.032859911
AllCCS[M-H]-196.532859911
AllCCS[M+Na-2H]-197.132859911
AllCCS[M+HCOO]-197.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PemetrexedNC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)N15055.9Standard polar33892256
PemetrexedNC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)N12927.6Standard non polar33892256
PemetrexedNC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)N14704.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pemetrexed,1TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)C(=O)O4159.5Semi standard non polar33892256
Pemetrexed,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C14158.4Semi standard non polar33892256
Pemetrexed,1TMS,isomer #3C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)[NH]14270.4Semi standard non polar33892256
Pemetrexed,1TMS,isomer #4C[Si](C)(C)N1C=C(CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)C2=C1[NH]C(N)=NC2=O4259.8Semi standard non polar33892256
Pemetrexed,1TMS,isomer #5C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O4161.2Semi standard non polar33892256
Pemetrexed,1TMS,isomer #6C[Si](C)(C)N1C(N)=NC(=O)C2=C1[NH]C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C14238.6Semi standard non polar33892256
Pemetrexed,2TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C3953.3Semi standard non polar33892256
Pemetrexed,2TMS,isomer #10C[Si](C)(C)N(C1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)[NH]1)[Si](C)(C)C4104.4Semi standard non polar33892256
Pemetrexed,2TMS,isomer #11C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C2)[NH]14066.1Semi standard non polar33892256
Pemetrexed,2TMS,isomer #12C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C14188.5Semi standard non polar33892256
Pemetrexed,2TMS,isomer #13C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C4150.1Semi standard non polar33892256
Pemetrexed,2TMS,isomer #14C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O4002.0Semi standard non polar33892256
Pemetrexed,2TMS,isomer #15C[Si](C)(C)N1C=C(CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)C2=C1N([Si](C)(C)C)C(N)=NC2=O4170.4Semi standard non polar33892256
Pemetrexed,2TMS,isomer #16C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O4034.6Semi standard non polar33892256
Pemetrexed,2TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C2)[NH]14051.3Semi standard non polar33892256
Pemetrexed,2TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C3935.0Semi standard non polar33892256
Pemetrexed,2TMS,isomer #4C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)C(=O)O4032.0Semi standard non polar33892256
Pemetrexed,2TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O4029.8Semi standard non polar33892256
Pemetrexed,2TMS,isomer #6C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C2)[NH]14052.0Semi standard non polar33892256
Pemetrexed,2TMS,isomer #7C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C3970.4Semi standard non polar33892256
Pemetrexed,2TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C14017.4Semi standard non polar33892256
Pemetrexed,2TMS,isomer #9C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C14035.5Semi standard non polar33892256
Pemetrexed,3TMS,isomer #1C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)[NH]13936.0Semi standard non polar33892256
Pemetrexed,3TMS,isomer #1C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)[NH]13845.9Standard non polar33892256
Pemetrexed,3TMS,isomer #1C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)[NH]15415.8Standard polar33892256
Pemetrexed,3TMS,isomer #10C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3877.6Semi standard non polar33892256
Pemetrexed,3TMS,isomer #10C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3738.6Standard non polar33892256
Pemetrexed,3TMS,isomer #10C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C5694.3Standard polar33892256
Pemetrexed,3TMS,isomer #11C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O4002.7Semi standard non polar33892256
Pemetrexed,3TMS,isomer #11C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O3803.0Standard non polar33892256
Pemetrexed,3TMS,isomer #11C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O5791.0Standard polar33892256
Pemetrexed,3TMS,isomer #12C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C13956.3Semi standard non polar33892256
Pemetrexed,3TMS,isomer #12C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C13971.8Standard non polar33892256
Pemetrexed,3TMS,isomer #12C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C15306.0Standard polar33892256
Pemetrexed,3TMS,isomer #13C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)[NH]13925.5Semi standard non polar33892256
Pemetrexed,3TMS,isomer #13C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)[NH]13832.1Standard non polar33892256
Pemetrexed,3TMS,isomer #13C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)[NH]15408.7Standard polar33892256
Pemetrexed,3TMS,isomer #14C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C14024.1Semi standard non polar33892256
Pemetrexed,3TMS,isomer #14C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C13818.9Standard non polar33892256
Pemetrexed,3TMS,isomer #14C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C15452.5Standard polar33892256
Pemetrexed,3TMS,isomer #15C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C2)N1[Si](C)(C)C4005.0Semi standard non polar33892256
Pemetrexed,3TMS,isomer #15C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C2)N1[Si](C)(C)C3866.9Standard non polar33892256
Pemetrexed,3TMS,isomer #15C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C2)N1[Si](C)(C)C5385.8Standard polar33892256
Pemetrexed,3TMS,isomer #16C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C3876.5Semi standard non polar33892256
Pemetrexed,3TMS,isomer #16C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C3670.4Standard non polar33892256
Pemetrexed,3TMS,isomer #16C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C5514.1Standard polar33892256
Pemetrexed,3TMS,isomer #17C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3902.0Semi standard non polar33892256
Pemetrexed,3TMS,isomer #17C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3697.8Standard non polar33892256
Pemetrexed,3TMS,isomer #17C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C5655.0Standard polar33892256
Pemetrexed,3TMS,isomer #18C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C13997.4Semi standard non polar33892256
Pemetrexed,3TMS,isomer #18C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C13756.1Standard non polar33892256
Pemetrexed,3TMS,isomer #18C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C15717.4Standard polar33892256
Pemetrexed,3TMS,isomer #19C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O3923.2Semi standard non polar33892256
Pemetrexed,3TMS,isomer #19C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O3993.9Standard non polar33892256
Pemetrexed,3TMS,isomer #19C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O5341.7Standard polar33892256
Pemetrexed,3TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C3855.6Semi standard non polar33892256
Pemetrexed,3TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C3721.5Standard non polar33892256
Pemetrexed,3TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C5517.9Standard polar33892256
Pemetrexed,3TMS,isomer #20C[Si](C)(C)N(C1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C1)[Si](C)(C)C4070.1Semi standard non polar33892256
Pemetrexed,3TMS,isomer #20C[Si](C)(C)N(C1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C1)[Si](C)(C)C4027.3Standard non polar33892256
Pemetrexed,3TMS,isomer #20C[Si](C)(C)N(C1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C1)[Si](C)(C)C5419.3Standard polar33892256
Pemetrexed,3TMS,isomer #21C[Si](C)(C)N(C1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C)[Si](C)(C)C4094.6Semi standard non polar33892256
Pemetrexed,3TMS,isomer #21C[Si](C)(C)N(C1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C)[Si](C)(C)C4079.5Standard non polar33892256
Pemetrexed,3TMS,isomer #21C[Si](C)(C)N(C1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C)[Si](C)(C)C5362.6Standard polar33892256
Pemetrexed,3TMS,isomer #22C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C13992.2Semi standard non polar33892256
Pemetrexed,3TMS,isomer #22C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C13840.7Standard non polar33892256
Pemetrexed,3TMS,isomer #22C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C15471.8Standard polar33892256
Pemetrexed,3TMS,isomer #23C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3988.2Semi standard non polar33892256
Pemetrexed,3TMS,isomer #23C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3905.3Standard non polar33892256
Pemetrexed,3TMS,isomer #23C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C2)N1[Si](C)(C)C5413.0Standard polar33892256
Pemetrexed,3TMS,isomer #24C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C4148.1Semi standard non polar33892256
Pemetrexed,3TMS,isomer #24C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C3969.6Standard non polar33892256
Pemetrexed,3TMS,isomer #24C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C5531.1Standard polar33892256
Pemetrexed,3TMS,isomer #25C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O3976.8Semi standard non polar33892256
Pemetrexed,3TMS,isomer #25C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O3777.9Standard non polar33892256
Pemetrexed,3TMS,isomer #25C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O5710.0Standard polar33892256
Pemetrexed,3TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C3880.6Semi standard non polar33892256
Pemetrexed,3TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C3693.9Standard non polar33892256
Pemetrexed,3TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C5584.2Standard polar33892256
Pemetrexed,3TMS,isomer #4C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C3910.4Semi standard non polar33892256
Pemetrexed,3TMS,isomer #4C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C3712.9Standard non polar33892256
Pemetrexed,3TMS,isomer #4C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C5714.3Standard polar33892256
Pemetrexed,3TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)C(=O)O3958.1Semi standard non polar33892256
Pemetrexed,3TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)C(=O)O4024.8Standard non polar33892256
Pemetrexed,3TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)C(=O)O5379.9Standard polar33892256
Pemetrexed,3TMS,isomer #6C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C2)[NH]13912.3Semi standard non polar33892256
Pemetrexed,3TMS,isomer #6C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C2)[NH]13875.8Standard non polar33892256
Pemetrexed,3TMS,isomer #6C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C2)[NH]15449.4Standard polar33892256
Pemetrexed,3TMS,isomer #7C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C14025.6Semi standard non polar33892256
Pemetrexed,3TMS,isomer #7C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C13867.7Standard non polar33892256
Pemetrexed,3TMS,isomer #7C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C15523.3Standard polar33892256
Pemetrexed,3TMS,isomer #8C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C2)N1[Si](C)(C)C3993.0Semi standard non polar33892256
Pemetrexed,3TMS,isomer #8C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C2)N1[Si](C)(C)C3917.0Standard non polar33892256
Pemetrexed,3TMS,isomer #8C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C2)N1[Si](C)(C)C5456.7Standard polar33892256
Pemetrexed,3TMS,isomer #9C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C3857.1Semi standard non polar33892256
Pemetrexed,3TMS,isomer #9C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C3712.9Standard non polar33892256
Pemetrexed,3TMS,isomer #9C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C5551.6Standard polar33892256
Pemetrexed,4TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)C(=O)O[Si](C)(C)C3929.2Semi standard non polar33892256
Pemetrexed,4TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)C(=O)O[Si](C)(C)C3888.2Standard non polar33892256
Pemetrexed,4TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)C(=O)O[Si](C)(C)C4913.1Standard polar33892256
Pemetrexed,4TMS,isomer #10C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)C(=O)O4002.3Semi standard non polar33892256
Pemetrexed,4TMS,isomer #10C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)C(=O)O3982.3Standard non polar33892256
Pemetrexed,4TMS,isomer #10C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)C(=O)O4986.2Standard polar33892256
Pemetrexed,4TMS,isomer #11C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C13914.7Semi standard non polar33892256
Pemetrexed,4TMS,isomer #11C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C13747.0Standard non polar33892256
Pemetrexed,4TMS,isomer #11C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C15147.3Standard polar33892256
Pemetrexed,4TMS,isomer #12C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3917.2Semi standard non polar33892256
Pemetrexed,4TMS,isomer #12C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3820.0Standard non polar33892256
Pemetrexed,4TMS,isomer #12C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C2)N1[Si](C)(C)C5069.5Standard polar33892256
Pemetrexed,4TMS,isomer #13C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C2)N1[Si](C)(C)C4002.5Semi standard non polar33892256
Pemetrexed,4TMS,isomer #13C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C2)N1[Si](C)(C)C3847.0Standard non polar33892256
Pemetrexed,4TMS,isomer #13C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C2)N1[Si](C)(C)C5198.1Standard polar33892256
Pemetrexed,4TMS,isomer #14C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3871.8Semi standard non polar33892256
Pemetrexed,4TMS,isomer #14C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3699.2Standard non polar33892256
Pemetrexed,4TMS,isomer #14C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C5466.8Standard polar33892256
Pemetrexed,4TMS,isomer #15C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C3869.9Semi standard non polar33892256
Pemetrexed,4TMS,isomer #15C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C3901.0Standard non polar33892256
Pemetrexed,4TMS,isomer #15C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C4940.0Standard polar33892256
Pemetrexed,4TMS,isomer #16C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C13963.1Semi standard non polar33892256
Pemetrexed,4TMS,isomer #16C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C13884.9Standard non polar33892256
Pemetrexed,4TMS,isomer #16C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C15020.2Standard polar33892256
Pemetrexed,4TMS,isomer #17C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C13996.8Semi standard non polar33892256
Pemetrexed,4TMS,isomer #17C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C13946.5Standard non polar33892256
Pemetrexed,4TMS,isomer #17C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C14932.4Standard polar33892256
Pemetrexed,4TMS,isomer #18C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C13919.1Semi standard non polar33892256
Pemetrexed,4TMS,isomer #18C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C13718.2Standard non polar33892256
Pemetrexed,4TMS,isomer #18C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C15115.0Standard polar33892256
Pemetrexed,4TMS,isomer #19C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3925.5Semi standard non polar33892256
Pemetrexed,4TMS,isomer #19C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3788.6Standard non polar33892256
Pemetrexed,4TMS,isomer #19C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)N1[Si](C)(C)C5035.8Standard polar33892256
Pemetrexed,4TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)[NH]13882.6Semi standard non polar33892256
Pemetrexed,4TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)[NH]13755.2Standard non polar33892256
Pemetrexed,4TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)[NH]15028.7Standard polar33892256
Pemetrexed,4TMS,isomer #20C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C2)N1[Si](C)(C)C4005.9Semi standard non polar33892256
Pemetrexed,4TMS,isomer #20C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C2)N1[Si](C)(C)C3813.1Standard non polar33892256
Pemetrexed,4TMS,isomer #20C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C2)N1[Si](C)(C)C5143.5Standard polar33892256
Pemetrexed,4TMS,isomer #21C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3884.1Semi standard non polar33892256
Pemetrexed,4TMS,isomer #21C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3669.5Standard non polar33892256
Pemetrexed,4TMS,isomer #21C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C5436.0Standard polar33892256
Pemetrexed,4TMS,isomer #22C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O3929.3Semi standard non polar33892256
Pemetrexed,4TMS,isomer #22C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O3919.5Standard non polar33892256
Pemetrexed,4TMS,isomer #22C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O5054.6Standard polar33892256
Pemetrexed,4TMS,isomer #23C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O3973.9Semi standard non polar33892256
Pemetrexed,4TMS,isomer #23C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O3985.9Standard non polar33892256
Pemetrexed,4TMS,isomer #23C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O4978.7Standard polar33892256
Pemetrexed,4TMS,isomer #24C[Si](C)(C)N(C1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C)[Si](C)(C)C4110.3Semi standard non polar33892256
Pemetrexed,4TMS,isomer #24C[Si](C)(C)N(C1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C)[Si](C)(C)C4019.9Standard non polar33892256
Pemetrexed,4TMS,isomer #24C[Si](C)(C)N(C1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C)[Si](C)(C)C5106.1Standard polar33892256
Pemetrexed,4TMS,isomer #25C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3988.8Semi standard non polar33892256
Pemetrexed,4TMS,isomer #25C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3837.6Standard non polar33892256
Pemetrexed,4TMS,isomer #25C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C2)N1[Si](C)(C)C5169.2Standard polar33892256
Pemetrexed,4TMS,isomer #3C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C13943.8Semi standard non polar33892256
Pemetrexed,4TMS,isomer #3C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C13724.1Standard non polar33892256
Pemetrexed,4TMS,isomer #3C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C15102.5Standard polar33892256
Pemetrexed,4TMS,isomer #4C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)N1[Si](C)(C)C3944.4Semi standard non polar33892256
Pemetrexed,4TMS,isomer #4C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)N1[Si](C)(C)C3784.4Standard non polar33892256
Pemetrexed,4TMS,isomer #4C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)N1[Si](C)(C)C5010.8Standard polar33892256
Pemetrexed,4TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C3818.6Semi standard non polar33892256
Pemetrexed,4TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C3605.5Standard non polar33892256
Pemetrexed,4TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C5280.7Standard polar33892256
Pemetrexed,4TMS,isomer #6C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3845.6Semi standard non polar33892256
Pemetrexed,4TMS,isomer #6C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3632.8Standard non polar33892256
Pemetrexed,4TMS,isomer #6C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C5407.6Standard polar33892256
Pemetrexed,4TMS,isomer #7C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C3901.4Semi standard non polar33892256
Pemetrexed,4TMS,isomer #7C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C3674.9Standard non polar33892256
Pemetrexed,4TMS,isomer #7C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C5493.3Standard polar33892256
Pemetrexed,4TMS,isomer #8C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C3856.2Semi standard non polar33892256
Pemetrexed,4TMS,isomer #8C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C3931.8Standard non polar33892256
Pemetrexed,4TMS,isomer #8C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C4975.3Standard polar33892256
Pemetrexed,4TMS,isomer #9C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)C(=O)O3979.0Semi standard non polar33892256
Pemetrexed,4TMS,isomer #9C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)C(=O)O3914.5Standard non polar33892256
Pemetrexed,4TMS,isomer #9C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)C(=O)O5073.9Standard polar33892256
Pemetrexed,5TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C3863.8Semi standard non polar33892256
Pemetrexed,5TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C3830.6Standard non polar33892256
Pemetrexed,5TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C4571.2Standard polar33892256
Pemetrexed,5TMS,isomer #10C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)C(=O)O4036.0Semi standard non polar33892256
Pemetrexed,5TMS,isomer #10C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)C(=O)O3926.3Standard non polar33892256
Pemetrexed,5TMS,isomer #10C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)C(=O)O4813.4Standard polar33892256
Pemetrexed,5TMS,isomer #11C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3942.6Semi standard non polar33892256
Pemetrexed,5TMS,isomer #11C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3764.7Standard non polar33892256
Pemetrexed,5TMS,isomer #11C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C2)N1[Si](C)(C)C4895.0Standard polar33892256
Pemetrexed,5TMS,isomer #12C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C3914.7Semi standard non polar33892256
Pemetrexed,5TMS,isomer #12C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C3821.8Standard non polar33892256
Pemetrexed,5TMS,isomer #12C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C4734.4Standard polar33892256
Pemetrexed,5TMS,isomer #13C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3938.5Semi standard non polar33892256
Pemetrexed,5TMS,isomer #13C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3892.0Standard non polar33892256
Pemetrexed,5TMS,isomer #13C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C4614.4Standard polar33892256
Pemetrexed,5TMS,isomer #14C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C14022.1Semi standard non polar33892256
Pemetrexed,5TMS,isomer #14C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C13901.4Standard non polar33892256
Pemetrexed,5TMS,isomer #14C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C14775.4Standard polar33892256
Pemetrexed,5TMS,isomer #15C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3951.4Semi standard non polar33892256
Pemetrexed,5TMS,isomer #15C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3746.4Standard non polar33892256
Pemetrexed,5TMS,isomer #15C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)N1[Si](C)(C)C4869.7Standard polar33892256
Pemetrexed,5TMS,isomer #16C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O4001.0Semi standard non polar33892256
Pemetrexed,5TMS,isomer #16C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O3937.4Standard non polar33892256
Pemetrexed,5TMS,isomer #16C[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O4820.5Standard polar33892256
Pemetrexed,5TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)C(=O)O[Si](C)(C)C3966.5Semi standard non polar33892256
Pemetrexed,5TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)C(=O)O[Si](C)(C)C3806.8Standard non polar33892256
Pemetrexed,5TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)C(=O)O[Si](C)(C)C4704.3Standard polar33892256
Pemetrexed,5TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C3967.3Semi standard non polar33892256
Pemetrexed,5TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C3873.5Standard non polar33892256
Pemetrexed,5TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C4570.4Standard polar33892256
Pemetrexed,5TMS,isomer #4C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C13905.5Semi standard non polar33892256
Pemetrexed,5TMS,isomer #4C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C13665.4Standard non polar33892256
Pemetrexed,5TMS,isomer #4C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C14804.2Standard polar33892256
Pemetrexed,5TMS,isomer #5C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3910.7Semi standard non polar33892256
Pemetrexed,5TMS,isomer #5C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3731.4Standard non polar33892256
Pemetrexed,5TMS,isomer #5C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)N1[Si](C)(C)C4678.5Standard polar33892256
Pemetrexed,5TMS,isomer #6C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)N1[Si](C)(C)C3949.2Semi standard non polar33892256
Pemetrexed,5TMS,isomer #6C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)N1[Si](C)(C)C3740.1Standard non polar33892256
Pemetrexed,5TMS,isomer #6C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)N1[Si](C)(C)C4839.3Standard polar33892256
Pemetrexed,5TMS,isomer #7C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3862.4Semi standard non polar33892256
Pemetrexed,5TMS,isomer #7C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3624.5Standard non polar33892256
Pemetrexed,5TMS,isomer #7C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[Si](C)(C)C5239.1Standard polar33892256
Pemetrexed,5TMS,isomer #8C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C3907.6Semi standard non polar33892256
Pemetrexed,5TMS,isomer #8C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C3844.2Standard non polar33892256
Pemetrexed,5TMS,isomer #8C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C4759.5Standard polar33892256
Pemetrexed,5TMS,isomer #9C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3930.0Semi standard non polar33892256
Pemetrexed,5TMS,isomer #9C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3919.1Standard non polar33892256
Pemetrexed,5TMS,isomer #9C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C4639.1Standard polar33892256
Pemetrexed,6TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C3918.5Semi standard non polar33892256
Pemetrexed,6TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C3783.8Standard non polar33892256
Pemetrexed,6TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)C=C1)[Si](C)(C)C4454.2Standard polar33892256
Pemetrexed,6TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3924.4Semi standard non polar33892256
Pemetrexed,6TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3853.5Standard non polar33892256
Pemetrexed,6TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C4304.3Standard polar33892256
Pemetrexed,6TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C4006.1Semi standard non polar33892256
Pemetrexed,6TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C3846.5Standard non polar33892256
Pemetrexed,6TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C4487.4Standard polar33892256
Pemetrexed,6TMS,isomer #4C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3943.3Semi standard non polar33892256
Pemetrexed,6TMS,isomer #4C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)N1[Si](C)(C)C3714.4Standard non polar33892256
Pemetrexed,6TMS,isomer #4C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)N1[Si](C)(C)C4583.1Standard polar33892256
Pemetrexed,6TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3983.9Semi standard non polar33892256
Pemetrexed,6TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3879.2Standard non polar33892256
Pemetrexed,6TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C4546.1Standard polar33892256
Pemetrexed,6TMS,isomer #6C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3993.7Semi standard non polar33892256
Pemetrexed,6TMS,isomer #6C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C3865.9Standard non polar33892256
Pemetrexed,6TMS,isomer #6C[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)C=C1)[Si](C)(C)C4528.6Standard polar33892256
Pemetrexed,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)C(=O)O4448.2Semi standard non polar33892256
Pemetrexed,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C14444.3Semi standard non polar33892256
Pemetrexed,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)[NH]14466.6Semi standard non polar33892256
Pemetrexed,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C=C(CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)C2=C1[NH]C(N)=NC2=O4447.4Semi standard non polar33892256
Pemetrexed,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O4400.0Semi standard non polar33892256
Pemetrexed,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(N)=NC(=O)C2=C1[NH]C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C14397.3Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C(C)(C)C4491.9Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)[NH]1)[Si](C)(C)C(C)(C)C4541.5Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2)[NH]14454.1Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C14573.6Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C4559.0Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O4431.9Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)N1C=C(CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)C2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O4556.1Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O4458.5Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C2)[NH]14512.3Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4440.5Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)C(=O)O4485.2Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)C(=O)O4479.0Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)[NH]14490.7Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4447.6Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C14480.8Semi standard non polar33892256
Pemetrexed,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C14476.3Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)[NH]14568.2Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)[NH]14382.5Standard non polar33892256
Pemetrexed,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)[NH]15352.8Standard polar33892256
Pemetrexed,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4553.6Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4231.9Standard non polar33892256
Pemetrexed,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C5567.8Standard polar33892256
Pemetrexed,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)C(=O)O4629.7Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)C(=O)O4294.8Standard non polar33892256
Pemetrexed,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)C(=O)O5653.5Standard polar33892256
Pemetrexed,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C14587.2Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C14480.1Standard non polar33892256
Pemetrexed,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C15234.1Standard polar33892256
Pemetrexed,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[NH]14518.3Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[NH]14337.5Standard non polar33892256
Pemetrexed,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[NH]15366.4Standard polar33892256
Pemetrexed,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C14593.2Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C14319.1Standard non polar33892256
Pemetrexed,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C15404.2Standard polar33892256
Pemetrexed,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4613.2Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4416.9Standard non polar33892256
Pemetrexed,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C5295.4Standard polar33892256
Pemetrexed,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4495.6Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4130.6Standard non polar33892256
Pemetrexed,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C5474.1Standard polar33892256
Pemetrexed,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4547.5Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4209.3Standard non polar33892256
Pemetrexed,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C5548.7Standard polar33892256
Pemetrexed,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C14611.5Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C14255.7Standard non polar33892256
Pemetrexed,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C15608.3Standard polar33892256
Pemetrexed,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O4564.5Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O4467.2Standard non polar33892256
Pemetrexed,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O5256.0Standard polar33892256
Pemetrexed,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4507.7Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4216.1Standard non polar33892256
Pemetrexed,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C5453.5Standard polar33892256
Pemetrexed,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C4679.3Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C4465.5Standard non polar33892256
Pemetrexed,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C5321.2Standard polar33892256
Pemetrexed,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4716.7Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4543.7Standard non polar33892256
Pemetrexed,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5241.2Standard polar33892256
Pemetrexed,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C14546.4Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C14302.9Standard non polar33892256
Pemetrexed,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C15419.9Standard polar33892256
Pemetrexed,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4584.6Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4403.8Standard non polar33892256
Pemetrexed,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C5319.4Standard polar33892256
Pemetrexed,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C4731.2Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C4453.9Standard non polar33892256
Pemetrexed,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C5419.4Standard polar33892256
Pemetrexed,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O4602.8Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O4236.7Standard non polar33892256
Pemetrexed,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O5604.9Standard polar33892256
Pemetrexed,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C(C)(C)C4541.4Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C(C)(C)C4170.3Standard non polar33892256
Pemetrexed,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C(C)(C)C5507.3Standard polar33892256
Pemetrexed,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C4591.8Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C4250.6Standard non polar33892256
Pemetrexed,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C5575.9Standard polar33892256
Pemetrexed,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)C(=O)O4622.9Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)C(=O)O4513.6Standard non polar33892256
Pemetrexed,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)C(=O)O5267.4Standard polar33892256
Pemetrexed,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2)[NH]14515.9Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2)[NH]14367.7Standard non polar33892256
Pemetrexed,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2)[NH]15382.9Standard polar33892256
Pemetrexed,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C14606.6Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C14348.7Standard non polar33892256
Pemetrexed,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C15441.2Standard polar33892256
Pemetrexed,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C4647.7Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C4449.0Standard non polar33892256
Pemetrexed,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C5331.6Standard polar33892256
Pemetrexed,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4490.3Semi standard non polar33892256
Pemetrexed,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4152.0Standard non polar33892256
Pemetrexed,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C5494.1Standard polar33892256
Pemetrexed,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)C(=O)O[Si](C)(C)C(C)(C)C4705.9Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)C(=O)O[Si](C)(C)C(C)(C)C4538.5Standard non polar33892256
Pemetrexed,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)C(=O)O[Si](C)(C)C(C)(C)C4954.1Standard polar33892256
Pemetrexed,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C=C1)C(=O)O4831.2Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C=C1)C(=O)O4600.4Standard non polar33892256
Pemetrexed,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C=C1)C(=O)O4976.4Standard polar33892256
Pemetrexed,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C14648.3Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C14356.0Standard non polar33892256
Pemetrexed,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C15186.1Standard polar33892256
Pemetrexed,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4701.0Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4464.3Standard non polar33892256
Pemetrexed,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C5074.5Standard polar33892256
Pemetrexed,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C4814.6Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C4479.3Standard non polar33892256
Pemetrexed,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C5185.1Standard polar33892256
Pemetrexed,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4716.7Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4290.9Standard non polar33892256
Pemetrexed,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C5437.7Standard polar33892256
Pemetrexed,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4664.6Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4515.5Standard non polar33892256
Pemetrexed,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4972.3Standard polar33892256
Pemetrexed,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C14739.6Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C14472.0Standard non polar33892256
Pemetrexed,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C15053.1Standard polar33892256
Pemetrexed,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C=C14789.8Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C=C14565.3Standard non polar33892256
Pemetrexed,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C=C14955.5Standard polar33892256
Pemetrexed,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14649.6Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14340.9Standard non polar33892256
Pemetrexed,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15175.8Standard polar33892256
Pemetrexed,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4697.6Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4444.3Standard non polar33892256
Pemetrexed,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C5065.0Standard polar33892256
Pemetrexed,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[NH]14624.8Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[NH]14417.1Standard non polar33892256
Pemetrexed,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[NH]15097.5Standard polar33892256
Pemetrexed,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4785.2Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4446.1Standard non polar33892256
Pemetrexed,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C5164.8Standard polar33892256
Pemetrexed,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4708.9Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4279.1Standard non polar33892256
Pemetrexed,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCC(=O)O)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C5423.2Standard polar33892256
Pemetrexed,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O4739.5Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O4475.1Standard non polar33892256
Pemetrexed,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)[C@H](CCC(=O)O)C(=O)O5071.7Standard polar33892256
Pemetrexed,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O4795.9Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O4563.4Standard non polar33892256
Pemetrexed,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C=C1)[C@H](CCC(=O)O)C(=O)O4977.7Standard polar33892256
Pemetrexed,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4904.6Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4584.2Standard non polar33892256
Pemetrexed,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5108.7Standard polar33892256
Pemetrexed,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4767.4Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4443.9Standard non polar33892256
Pemetrexed,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C5188.5Standard polar33892256
Pemetrexed,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C14701.8Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C14362.5Standard non polar33892256
Pemetrexed,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C=C2CCC1=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C15150.6Standard polar33892256
Pemetrexed,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4731.0Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C4467.7Standard non polar33892256
Pemetrexed,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)N1[Si](C)(C)C(C)(C)C5040.1Standard polar33892256
Pemetrexed,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4586.9Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4185.9Standard non polar33892256
Pemetrexed,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C(C)(C)C5296.8Standard polar33892256
Pemetrexed,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4667.6Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4276.8Standard non polar33892256
Pemetrexed,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C5356.5Standard polar33892256
Pemetrexed,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C4740.7Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C4299.2Standard non polar33892256
Pemetrexed,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C5440.5Standard polar33892256
Pemetrexed,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4668.7Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4538.6Standard non polar33892256
Pemetrexed,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](C(=O)O)N(C(=O)C1=CC=C(CCC2=C[NH]C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)[Si](C)(C)C(C)(C)C4982.2Standard polar33892256
Pemetrexed,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)C(=O)O4775.6Semi standard non polar33892256
Pemetrexed,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)C(=O)O4501.9Standard non polar33892256
Pemetrexed,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](NC(=O)C1=CC=C(CCC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)C=C1)C(=O)O5074.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pemetrexed GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-4296100000-61f13aa328f04f2193462017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pemetrexed GC-MS (2 TMS) - 70eV, Positivesplash10-056r-1222390000-1922107d9a1510f7ea852017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pemetrexed GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pemetrexed GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Pemetrexed DI-ESI-qTof , Positive-QTOFsplash10-00di-0009300000-2b11923a816fae5694ac2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pemetrexed 10V, Positive-QTOFsplash10-03di-0124900000-823efc7fe28d46d36b1e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pemetrexed 20V, Positive-QTOFsplash10-01q9-0595200000-40f20d687bf52bf258502017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pemetrexed 40V, Positive-QTOFsplash10-0j59-2950000000-02b1adc8f50941ec66512017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pemetrexed 10V, Negative-QTOFsplash10-004i-0003900000-05ee3dff6a5cb9c0f0082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pemetrexed 20V, Negative-QTOFsplash10-055f-7449700000-e8461ae1b25e058467dc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pemetrexed 40V, Negative-QTOFsplash10-0f6y-9581000000-1d564e2a04015586902a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pemetrexed 10V, Positive-QTOFsplash10-0059-0060900000-c08073e1cb9d840b7ae92021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pemetrexed 20V, Positive-QTOFsplash10-001i-1980000000-905a773cb8f67a9df28e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pemetrexed 40V, Positive-QTOFsplash10-03e9-1940000000-d4ae1b2367ede6e4bc562021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pemetrexed 10V, Negative-QTOFsplash10-0bvi-0004900000-cfe04a4c69804bd48ab72021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pemetrexed 20V, Negative-QTOFsplash10-0pec-1907500000-a026b00353204e58661d2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pemetrexed 40V, Negative-QTOFsplash10-0udi-2910000000-3d0cf7fa7cfd8b10c8812021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00642 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00642 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID54830
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPemetrexed
METLIN IDNot Available
PubChem Compound60843
PDB IDNot Available
ChEBI ID775209
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Adjei AA: Pemetrexed (Alimta): a novel multitargeted antifolate agent. Expert Rev Anticancer Ther. 2003 Apr;3(2):145-56. [PubMed:12722874 ]
  2. Rollins KD, Lindley C: Pemetrexed: a multitargeted antifolate. Clin Ther. 2005 Sep;27(9):1343-82. [PubMed:16291410 ]
  3. Lansiaux A, Lokiec F: [Pemetrexed: from preclinic to clinic]. Bull Cancer. 2007;94 Spec No Actualites:S134-8. [PubMed:17845983 ]
  4. Fuld AD, Dragnev KH, Rigas JR: Pemetrexed in advanced non-small-cell lung cancer. Expert Opin Pharmacother. 2010 Jun;11(8):1387-402. doi: 10.1517/14656566.2010.482560. [PubMed:20446853 ]

Enzymes

Enzyme Details
1. Deoxycytidine kinase
General function:
Involved in ATP binding
Specific function:
Required for the phosphorylation of the deoxyribonucleosides deoxycytidine (dC), deoxyguanosine (dG) and deoxyadenosine (dA). Has broad substrate specificity, and does not display selectivity based on the chirality of the substrate. It is also an essential enzyme for the phosphorylation of numerous nucleoside analogs widely employed as antiviral and chemotherapeutic agents.
Gene Name:
DCK
Uniprot ID:
P27707
Molecular weight:
30518.315
References
  1. De Pas TM, Toffalorio F, Giovannetti E, Radice D, Russo F, Angeli I, Calamai G, Spitaleri G, Catania C, Noberasco C, Milani A, Pelosi G, Danesi R, De Braud F: Optimizing pemetrexed-gemcitabine combination in patients with advanced non-small cell lung cancer: a pharmacogenetic approach. J Thorac Oncol. 2011 Apr;6(4):768-73. doi: 10.1097/JTO.0b013e31820d7818. [PubMed:21336182 ]
Enzyme Details
2. Trifunctional purine biosynthetic protein adenosine-3
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GART
Uniprot ID:
P22102
Molecular weight:
107766.295
References
  1. Schultz RM, Dempsey JA: Sequence dependence of Alimta (LY231514, MTA) combined with doxorubicin in ZR-75-1 human breast carcinoma cells. Anticancer Res. 2001 Sep-Oct;21(5):3209-14. [PubMed:11848474 ]
  2. Hanauske AR, Chen V, Paoletti P, Niyikiza C: Pemetrexed disodium: a novel antifolate clinically active against multiple solid tumors. Oncologist. 2001;6(4):363-73. [PubMed:11524555 ]
  3. Molina JR, Adjei AA: The role of Pemetrexed (Alimta , LY231514) in lung cancer therapy. Clin Lung Cancer. 2003 Jul;5(1):21-7. [PubMed:14596699 ]
  4. Giovannetti E, Mey V, Nannizzi S, Pasqualetti G, Marini L, Del Tacca M, Danesi R: Cellular and pharmacogenetics foundation of synergistic interaction of pemetrexed and gemcitabine in human non-small-cell lung cancer cells. Mol Pharmacol. 2005 Jul;68(1):110-8. Epub 2005 Mar 28. [PubMed:15795320 ]
  5. Kindler HL: Pemetrexed in pancreatic cancer. Semin Oncol. 2002 Dec;29(6 Suppl 18):49-53. [PubMed:12571811 ]
  6. Adjei AA: Gemcitabine and Pemetrexed disodium in treating breast cancer. Oncology (Williston Park). 2001 Feb;15(2 Suppl 3):34-7. [PubMed:11252887 ]
  7. Pivot X, Raymond E, Laguerre B, Degardin M, Cals L, Armand JP, Lefebvre JL, Gedouin D, Ripoche V, Kayitalire L, Niyikiza C, Johnson R, Latz J, Schneider M: Pemetrexed disodium in recurrent locally advanced or metastatic squamous cell carcinoma of the head and neck. Br J Cancer. 2001 Sep 1;85(5):649-55. [PubMed:11531245 ]
  8. Adjei AA: Gemcitabine and pemetrexed disodium combinations in vitro and in vivo. Lung Cancer. 2001 Dec;34 Suppl 4:S103-5. [PubMed:11742712 ]
  9. Adjei AA: Pemetrexed in the treatment of selected solid tumors. Semin Oncol. 2002 Apr;29(2 Suppl 5):50-3. [PubMed:12023793 ]
  10. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Enzyme Details
3. Dihydrofolate reductase
General function:
Involved in dihydrofolate reductase activity
Specific function:
Key enzyme in folate metabolism. Contributes to the de novo mitochondrial thymidylate biosynthesis pathway. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis. Binds its own mRNA and that of DHFRL1.
Gene Name:
DHFR
Uniprot ID:
P00374
Molecular weight:
21452.61
References
  1. Hanauske AR, Chen V, Paoletti P, Niyikiza C: Pemetrexed disodium: a novel antifolate clinically active against multiple solid tumors. Oncologist. 2001;6(4):363-73. [PubMed:11524555 ]
  2. Norman P: Pemetrexed disodium (Eli Lilly). Curr Opin Investig Drugs. 2001 Nov;2(11):1611-22. [PubMed:11763166 ]
  3. Mauritz R, Peters GJ, Priest DG, Assaraf YG, Drori S, Kathmann I, Noordhuis P, Bunni MA, Rosowsky A, Schornagel JH, Pinedo HM, Jansen G: Multiple mechanisms of resistance to methotrexate and novel antifolates in human CCRF-CEM leukemia cells and their implications for folate homeostasis. Biochem Pharmacol. 2002 Jan 15;63(2):105-15. [PubMed:11841783 ]
  4. Schultz RM, Dempsey JA: Sequence dependence of Alimta (LY231514, MTA) combined with doxorubicin in ZR-75-1 human breast carcinoma cells. Anticancer Res. 2001 Sep-Oct;21(5):3209-14. [PubMed:11848474 ]
  5. Adjei AA: Pemetrexed in the treatment of selected solid tumors. Semin Oncol. 2002 Apr;29(2 Suppl 5):50-3. [PubMed:12023793 ]
  6. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  7. Adjei AA: Gemcitabine and Pemetrexed disodium in treating breast cancer. Oncology (Williston Park). 2001 Feb;15(2 Suppl 3):34-7. [PubMed:11252887 ]
  8. Pivot X, Raymond E, Laguerre B, Degardin M, Cals L, Armand JP, Lefebvre JL, Gedouin D, Ripoche V, Kayitalire L, Niyikiza C, Johnson R, Latz J, Schneider M: Pemetrexed disodium in recurrent locally advanced or metastatic squamous cell carcinoma of the head and neck. Br J Cancer. 2001 Sep 1;85(5):649-55. [PubMed:11531245 ]
  9. Adjei AA: Gemcitabine and pemetrexed disodium combinations in vitro and in vivo. Lung Cancer. 2001 Dec;34 Suppl 4:S103-5. [PubMed:11742712 ]
  10. Molina JR, Adjei AA: The role of Pemetrexed (Alimta , LY231514) in lung cancer therapy. Clin Lung Cancer. 2003 Jul;5(1):21-7. [PubMed:14596699 ]
  11. Giovannetti E, Mey V, Nannizzi S, Pasqualetti G, Marini L, Del Tacca M, Danesi R: Cellular and pharmacogenetics foundation of synergistic interaction of pemetrexed and gemcitabine in human non-small-cell lung cancer cells. Mol Pharmacol. 2005 Jul;68(1):110-8. Epub 2005 Mar 28. [PubMed:15795320 ]
  12. Kindler HL: Pemetrexed in pancreatic cancer. Semin Oncol. 2002 Dec;29(6 Suppl 18):49-53. [PubMed:12571811 ]
Enzyme Details
4. Bifunctional purine biosynthesis protein PURH
General function:
Involved in IMP cyclohydrolase activity
Specific function:
Bifunctional enzyme that catalyzes 2 steps in purine biosynthesis.
Gene Name:
ATIC
Uniprot ID:
P31939
Molecular weight:
64615.255
References
  1. Kindler HL: Pemetrexed in pancreatic cancer. Semin Oncol. 2002 Dec;29(6 Suppl 18):49-53. [PubMed:12571811 ]
  2. Hanauske AR, Chen V, Paoletti P, Niyikiza C: Pemetrexed disodium: a novel antifolate clinically active against multiple solid tumors. Oncologist. 2001;6(4):363-73. [PubMed:11524555 ]
  3. Racanelli AC, Rothbart SB, Heyer CL, Moran RG: Therapeutics by cytotoxic metabolite accumulation: pemetrexed causes ZMP accumulation, AMPK activation, and mammalian target of rapamycin inhibition. Cancer Res. 2009 Jul 1;69(13):5467-74. doi: 10.1158/0008-5472.CAN-08-4979. Epub 2009 Jun 23. [PubMed:19549896 ]
Enzyme Details
5. Thymidylate synthase
General function:
Involved in thymidylate synthase activity
Specific function:
Contributes to the de novo mitochondrial thymidylate biosynthesis pathway.
Gene Name:
TYMS
Uniprot ID:
P04818
Molecular weight:
35715.65
References
  1. Adjei AA: Gemcitabine and Pemetrexed disodium in treating breast cancer. Oncology (Williston Park). 2001 Feb;15(2 Suppl 3):34-7. [PubMed:11252887 ]
  2. Hanauske AR, Chen V, Paoletti P, Niyikiza C: Pemetrexed disodium: a novel antifolate clinically active against multiple solid tumors. Oncologist. 2001;6(4):363-73. [PubMed:11524555 ]
  3. Pivot X, Raymond E, Laguerre B, Degardin M, Cals L, Armand JP, Lefebvre JL, Gedouin D, Ripoche V, Kayitalire L, Niyikiza C, Johnson R, Latz J, Schneider M: Pemetrexed disodium in recurrent locally advanced or metastatic squamous cell carcinoma of the head and neck. Br J Cancer. 2001 Sep 1;85(5):649-55. [PubMed:11531245 ]
  4. Adjei AA: Gemcitabine and pemetrexed disodium combinations in vitro and in vivo. Lung Cancer. 2001 Dec;34 Suppl 4:S103-5. [PubMed:11742712 ]
  5. Norman P: Pemetrexed disodium (Eli Lilly). Curr Opin Investig Drugs. 2001 Nov;2(11):1611-22. [PubMed:11763166 ]
  6. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  7. Schultz RM, Dempsey JA: Sequence dependence of Alimta (LY231514, MTA) combined with doxorubicin in ZR-75-1 human breast carcinoma cells. Anticancer Res. 2001 Sep-Oct;21(5):3209-14. [PubMed:11848474 ]
  8. Adjei AA: Pemetrexed in the treatment of selected solid tumors. Semin Oncol. 2002 Apr;29(2 Suppl 5):50-3. [PubMed:12023793 ]
  9. Molina JR, Adjei AA: The role of Pemetrexed (Alimta , LY231514) in lung cancer therapy. Clin Lung Cancer. 2003 Jul;5(1):21-7. [PubMed:14596699 ]
  10. Giovannetti E, Mey V, Nannizzi S, Pasqualetti G, Marini L, Del Tacca M, Danesi R: Cellular and pharmacogenetics foundation of synergistic interaction of pemetrexed and gemcitabine in human non-small-cell lung cancer cells. Mol Pharmacol. 2005 Jul;68(1):110-8. Epub 2005 Mar 28. [PubMed:15795320 ]
  11. Kindler HL: Pemetrexed in pancreatic cancer. Semin Oncol. 2002 Dec;29(6 Suppl 18):49-53. [PubMed:12571811 ]

Transporters

Enzyme Details
1. Equilibrative nucleoside transporter 1
General function:
Involved in nucleoside transmembrane transporter activity
Specific function:
Mediates both influx and efflux of nucleosides across the membrane (equilibrative transporter). It is sensitive (ES) to low concentrations of the inhibitor nitrobenzylmercaptopurine riboside (NBMPR) and is sodium-independent. It has a higher affinity for adenosine. Inhibited by dipyridamole and dilazep (anticancer chemotherapeutics drugs)
Gene Name:
SLC29A1
Uniprot ID:
Q99808
Molecular weight:
50218.8
References
  1. De Pas TM, Toffalorio F, Giovannetti E, Radice D, Russo F, Angeli I, Calamai G, Spitaleri G, Catania C, Noberasco C, Milani A, Pelosi G, Danesi R, De Braud F: Optimizing pemetrexed-gemcitabine combination in patients with advanced non-small cell lung cancer: a pharmacogenetic approach. J Thorac Oncol. 2011 Apr;6(4):768-73. doi: 10.1097/JTO.0b013e31820d7818. [PubMed:21336182 ]