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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:17:42 UTC

Update Date

2021-09-26 23:12:37 UTC

HMDB ID

HMDB0256729

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pralatrexate

Description

Pralatrexate, also known as pralatrexic acid, 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. Based on a literature review a significant number of articles have been published on Pralatrexate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pralatrexate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pralatrexate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112119182D          

 35 37  0  0  0  0            999 V2000
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

HMDB0256729
     RDKit          3D
Pralatrexate
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.4684    3.3321   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    2.8730   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    2.3539   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    0.8824   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    0.0369    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680    0.1291    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    0.9667    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156    1.0678    1.8856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312    0.3355    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0668    0.3764    1.1692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8771   -0.3560    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2907   -0.2517    0.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3225   -1.1857   -0.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9845   -1.2645   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -2.1318   -1.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373   -0.5062    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043   -0.6107    0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.5114   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -0.0712   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -0.4380   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -0.1862   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567   -0.5809   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -1.0760   -1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.4204    0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -0.8271    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8257    0.3967    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2857    0.1702    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574   -0.3703   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9767   -0.6031   -1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1011   -0.6336   -1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346   -1.8668    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -2.2214    2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.4548    1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    0.4024    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    0.7467    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401    3.7447   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    2.8236   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    2.7930    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    0.5696   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    0.2309    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -1.0267    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012    1.5610    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9218   -0.3166   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6868   -0.1073    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -1.7964   -2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4672   -3.1589   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -0.2646   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.8960   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -0.0170    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887   -1.2305   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    0.8631    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    1.1335   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408   -0.4717    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7828    1.1757    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947   -0.4966   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783   -3.4380    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    0.5883    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    1.2118    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  2  0
 31 33  1  0
 21 34  1  0
 34 35  2  0
 17  6  1  0
 35 18  1  0
 16  9  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
 12 43  1  0
 12 44  1  0
 15 45  1  0
 15 46  1  0
 19 47  1  0
 20 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 30 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
M  END

  Mrv1652309112119182D          

 35 37  0  0  0  0            999 V2000
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256729

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)N=C2C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)

> <INCHI_KEY>
OGSBUKJUDHAQEA-UHFFFAOYSA-N

> <FORMULA>
C23H23N7O5

> <MOLECULAR_WEIGHT>
477.481

> <EXACT_MASS>
477.176066869

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.718045064667805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.6151660820324043

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.100634084772705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2835034785576247

> <JCHEM_PKA_STRONGEST_BASIC>
2.0312419247816718

> <JCHEM_POLAR_SURFACE_AREA>
207.29999999999995

> <JCHEM_REFRACTIVITY>
126.81839999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256729
     RDKit          3D
Pralatrexate
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.4684    3.3321   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    2.8730   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    2.3539   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    0.8824   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    0.0369    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680    0.1291    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    0.9667    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156    1.0678    1.8856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312    0.3355    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0668    0.3764    1.1692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8771   -0.3560    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2907   -0.2517    0.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3225   -1.1857   -0.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9845   -1.2645   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -2.1318   -1.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373   -0.5062    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043   -0.6107    0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.5114   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -0.0712   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -0.4380   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -0.1862   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567   -0.5809   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -1.0760   -1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.4204    0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -0.8271    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8257    0.3967    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2857    0.1702    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574   -0.3703   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9767   -0.6031   -1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1011   -0.6336   -1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346   -1.8668    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -2.2214    2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.4548    1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    0.4024    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    0.7467    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401    3.7447   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    2.8236   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    2.7930    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    0.5696   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    0.2309    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -1.0267    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012    1.5610    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9218   -0.3166   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6868   -0.1073    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -1.7964   -2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4672   -3.1589   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -0.2646   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.8960   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -0.0170    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887   -1.2305   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    0.8631    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    1.1335   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408   -0.4717    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7828    1.1757    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947   -0.4966   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783   -3.4380    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    0.5883    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    1.2118    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  2  0
 31 33  1  0
 21 34  1  0
 34 35  2  0
 17  6  1  0
 35 18  1  0
 16  9  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
 12 43  1  0
 12 44  1  0
 15 45  1  0
 15 46  1  0
 19 47  1  0
 20 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 30 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.004 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.672 -10.780   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0     -20.005 -11.550   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0     -17.338 -13.090   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -18.672 -15.400   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -20.005 -16.170   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -21.339 -15.400   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0     -21.339 -13.860   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0     -22.673 -16.170   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0     -17.338 -16.170   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.336  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    9                                                       
CONECT   16   14                                                            
CONECT   17   12                                                            
CONECT   18    4   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0256729
HETATM    1  C1  UNL     1      -4.468   3.332  -0.477  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.346   2.873  -0.338  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.999   2.354  -0.209  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.847   0.882  -0.293  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.507   0.037   0.725  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.968   0.129   0.845  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.579   0.967   1.758  1.00  0.00           C  
HETATM    8  N1  UNL     1      -5.916   1.068   1.886  1.00  0.00           N  
HETATM    9  C8  UNL     1      -6.731   0.336   1.106  1.00  0.00           C  
HETATM   10  N2  UNL     1      -8.067   0.376   1.169  1.00  0.00           N  
HETATM   11  C9  UNL     1      -8.877  -0.356   0.390  1.00  0.00           C  
HETATM   12  N3  UNL     1     -10.291  -0.252   0.522  1.00  0.00           N  
HETATM   13  N4  UNL     1      -8.322  -1.186  -0.513  1.00  0.00           N  
HETATM   14  C10 UNL     1      -6.984  -1.264  -0.617  1.00  0.00           C  
HETATM   15  N5  UNL     1      -6.345  -2.132  -1.562  1.00  0.00           N  
HETATM   16  C11 UNL     1      -6.137  -0.506   0.190  1.00  0.00           C  
HETATM   17  N6  UNL     1      -4.804  -0.611   0.058  1.00  0.00           N  
HETATM   18  C12 UNL     1      -0.411   0.511  -0.335  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.127  -0.071  -1.435  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.451  -0.438  -1.533  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.270  -0.186  -0.422  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.657  -0.581  -0.554  1.00  0.00           C  
HETATM   23  O1  UNL     1       4.064  -1.076  -1.627  1.00  0.00           O  
HETATM   24  N7  UNL     1       4.572  -0.420   0.506  1.00  0.00           N  
HETATM   25  C17 UNL     1       5.986  -0.827   0.358  1.00  0.00           C  
HETATM   26  C18 UNL     1       6.826   0.397   0.517  1.00  0.00           C  
HETATM   27  C19 UNL     1       8.286   0.170   0.398  1.00  0.00           C  
HETATM   28  C20 UNL     1       8.757  -0.370  -0.879  1.00  0.00           C  
HETATM   29  O2  UNL     1       7.977  -0.603  -1.827  1.00  0.00           O  
HETATM   30  O3  UNL     1      10.101  -0.634  -1.051  1.00  0.00           O  
HETATM   31  C21 UNL     1       6.235  -1.867   1.371  1.00  0.00           C  
HETATM   32  O4  UNL     1       5.331  -2.221   2.148  1.00  0.00           O  
HETATM   33  O5  UNL     1       7.476  -2.455   1.461  1.00  0.00           O  
HETATM   34  C22 UNL     1       1.757   0.402   0.708  1.00  0.00           C  
HETATM   35  C23 UNL     1       0.403   0.747   0.733  1.00  0.00           C  
HETATM   36  H1  UNL     1      -5.440   3.745  -0.609  1.00  0.00           H  
HETATM   37  H2  UNL     1      -1.420   2.824  -1.065  1.00  0.00           H  
HETATM   38  H3  UNL     1      -1.534   2.793   0.706  1.00  0.00           H  
HETATM   39  H4  UNL     1      -2.296   0.570  -1.293  1.00  0.00           H  
HETATM   40  H5  UNL     1      -2.092   0.231   1.752  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.201  -1.027   0.508  1.00  0.00           H  
HETATM   42  H7  UNL     1      -3.901   1.561   2.390  1.00  0.00           H  
HETATM   43  H8  UNL     1     -10.922  -0.317  -0.310  1.00  0.00           H  
HETATM   44  H9  UNL     1     -10.687  -0.107   1.480  1.00  0.00           H  
HETATM   45  H10 UNL     1      -5.780  -1.796  -2.355  1.00  0.00           H  
HETATM   46  H11 UNL     1      -6.467  -3.159  -1.428  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.512  -0.265  -2.295  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.824  -0.896  -2.428  1.00  0.00           H  
HETATM   49  H14 UNL     1       4.294  -0.017   1.418  1.00  0.00           H  
HETATM   50  H15 UNL     1       6.089  -1.230  -0.680  1.00  0.00           H  
HETATM   51  H16 UNL     1       6.634   0.863   1.506  1.00  0.00           H  
HETATM   52  H17 UNL     1       6.519   1.133  -0.254  1.00  0.00           H  
HETATM   53  H18 UNL     1       8.641  -0.472   1.240  1.00  0.00           H  
HETATM   54  H19 UNL     1       8.783   1.176   0.514  1.00  0.00           H  
HETATM   55  H20 UNL     1      10.795  -0.497  -0.318  1.00  0.00           H  
HETATM   56  H21 UNL     1       7.578  -3.438   1.713  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.399   0.588   1.549  1.00  0.00           H  
HETATM   58  H23 UNL     1       0.025   1.212   1.642  1.00  0.00           H  
CONECT    1    2    2    2   36
CONECT    2    3
CONECT    3    4   37   38
CONECT    4    5   18   39
CONECT    5    6   40   41
CONECT    6    7    7   17
CONECT    7    8   42
CONECT    8    9    9
CONECT    9   10   16
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   43   44
CONECT   13   14   14
CONECT   14   15   16
CONECT   15   45   46
CONECT   16   17   17
CONECT   18   19   19   35
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   22   34
CONECT   22   23   23   24
CONECT   24   25   49
CONECT   25   26   31   50
CONECT   26   27   51   52
CONECT   27   28   53   54
CONECT   28   29   29   30
CONECT   30   55
CONECT   31   32   32   33
CONECT   33   56
CONECT   34   35   35   57
CONECT   35   58
END

HMDB0256729
     RDKit          3D
Pralatrexate
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.4684    3.3321   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    2.8730   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    2.3539   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    0.8824   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    0.0369    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680    0.1291    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    0.9667    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156    1.0678    1.8856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312    0.3355    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0668    0.3764    1.1692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8771   -0.3560    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2907   -0.2517    0.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3225   -1.1857   -0.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9845   -1.2645   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -2.1318   -1.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373   -0.5062    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043   -0.6107    0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.5114   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -0.0712   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -0.4380   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -0.1862   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567   -0.5809   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -1.0760   -1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.4204    0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -0.8271    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8257    0.3967    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2857    0.1702    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574   -0.3703   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9767   -0.6031   -1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1011   -0.6336   -1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346   -1.8668    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -2.2214    2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.4548    1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    0.4024    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    0.7467    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401    3.7447   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    2.8236   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    2.7930    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    0.5696   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    0.2309    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -1.0267    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012    1.5610    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9218   -0.3166   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6868   -0.1073    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -1.7964   -2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4672   -3.1589   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -0.2646   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.8960   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -0.0170    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887   -1.2305   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    0.8631    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    1.1335   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408   -0.4717    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7828    1.1757    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947   -0.4966   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783   -3.4380    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    0.5883    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    1.2118    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  2  0
 31 33  1  0
 21 34  1  0
 34 35  2  0
 17  6  1  0
 35 18  1  0
 16  9  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
 12 43  1  0
 12 44  1  0
 15 45  1  0
 15 46  1  0
 19 47  1  0
 20 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 30 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pralatrexic acid	Generator
2-({4-[1-(4-amino-2-imino-2,3-dihydropteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioate	HMDB

Chemical Formula

C₂₃H₂₃N₇O₅

Average Molecular Weight

477.481

Monoisotopic Molecular Weight

477.176066869

IUPAC Name

2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid

Traditional Name

2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)N=C2C(N)=N1

InChI Identifier

InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)

InChI Key

OGSBUKJUDHAQEA-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Hippuric acid or derivatives
P-cymene
Aromatic monoterpenoid
Monoterpenoid
Bicyclic monoterpenoid
Pteridine
Benzamide
Benzoic acid or derivatives
Benzoyl
Aminopyrimidine
Monocyclic benzene moiety
Imidolactam
Benzenoid
Dicarboxylic acid or derivatives
Pyrimidine
Pyrazine
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Acetylide
Azacycle
Organoheterocyclic compound
Carboxylic acid
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Primary amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256729)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.1	ALOGPS
logP	0.62	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	2.03	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	207.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	126.82 m³·mol⁻¹	ChemAxon
Polarizability	47.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	207.547	30932474
DeepCCS	[M-H]-	205.189	30932474
DeepCCS	[M-2H]-	238.075	30932474
DeepCCS	[M+Na]+	213.64	30932474
AllCCS	[M+H]+	210.8	32859911
AllCCS	[M+H-H2O]+	208.9	32859911
AllCCS	[M+NH4]+	212.5	32859911
AllCCS	[M+Na]+	213.0	32859911
AllCCS	[M-H]-	205.5	32859911
AllCCS	[M+Na-2H]-	206.6	32859911
AllCCS	[M+HCOO]-	207.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pralatrexate	NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)N=C2C(N)=N1	4732.4	Standard polar	33892256
Pralatrexate	NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)N=C2C(N)=N1	3459.3	Standard non polar	33892256
Pralatrexate	NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)N=C2C(N)=N1	4626.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pralatrexate,3TMS,isomer #1	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4313.2	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #1	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3793.0	Standard non polar	33892256
Pralatrexate,3TMS,isomer #1	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6544.3	Standard polar	33892256
Pralatrexate,3TMS,isomer #10	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4357.6	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #10	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	3948.6	Standard non polar	33892256
Pralatrexate,3TMS,isomer #10	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6557.6	Standard polar	33892256
Pralatrexate,3TMS,isomer #11	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4351.9	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #11	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3812.9	Standard non polar	33892256
Pralatrexate,3TMS,isomer #11	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6495.3	Standard polar	33892256
Pralatrexate,3TMS,isomer #12	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4371.0	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #12	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	3930.5	Standard non polar	33892256
Pralatrexate,3TMS,isomer #12	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6342.3	Standard polar	33892256
Pralatrexate,3TMS,isomer #13	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4389.5	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #13	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3811.7	Standard non polar	33892256
Pralatrexate,3TMS,isomer #13	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6378.7	Standard polar	33892256
Pralatrexate,3TMS,isomer #14	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4576.5	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #14	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4075.2	Standard non polar	33892256
Pralatrexate,3TMS,isomer #14	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	6494.9	Standard polar	33892256
Pralatrexate,3TMS,isomer #15	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4565.8	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #15	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4068.8	Standard non polar	33892256
Pralatrexate,3TMS,isomer #15	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	6391.8	Standard polar	33892256
Pralatrexate,3TMS,isomer #16	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4519.6	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #16	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	3944.3	Standard non polar	33892256
Pralatrexate,3TMS,isomer #16	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6477.9	Standard polar	33892256
Pralatrexate,3TMS,isomer #17	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4357.6	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #17	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	3997.5	Standard non polar	33892256
Pralatrexate,3TMS,isomer #17	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6576.4	Standard polar	33892256
Pralatrexate,3TMS,isomer #18	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4365.4	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #18	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	3979.1	Standard non polar	33892256
Pralatrexate,3TMS,isomer #18	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6362.6	Standard polar	33892256
Pralatrexate,3TMS,isomer #2	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4368.7	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #2	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3791.7	Standard non polar	33892256
Pralatrexate,3TMS,isomer #2	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6425.8	Standard polar	33892256
Pralatrexate,3TMS,isomer #3	C#CCC(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4309.8	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #3	C#CCC(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3743.5	Standard non polar	33892256
Pralatrexate,3TMS,isomer #3	C#CCC(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6657.4	Standard polar	33892256
Pralatrexate,3TMS,isomer #4	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4520.9	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #4	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	3923.5	Standard non polar	33892256
Pralatrexate,3TMS,isomer #4	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6525.1	Standard polar	33892256
Pralatrexate,3TMS,isomer #5	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4373.6	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #5	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	3977.1	Standard non polar	33892256
Pralatrexate,3TMS,isomer #5	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6652.5	Standard polar	33892256
Pralatrexate,3TMS,isomer #6	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4331.8	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #6	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	3841.1	Standard non polar	33892256
Pralatrexate,3TMS,isomer #6	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6555.5	Standard polar	33892256
Pralatrexate,3TMS,isomer #7	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4385.4	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #7	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	3957.9	Standard non polar	33892256
Pralatrexate,3TMS,isomer #7	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6434.4	Standard polar	33892256
Pralatrexate,3TMS,isomer #8	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4366.0	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #8	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	3839.0	Standard non polar	33892256
Pralatrexate,3TMS,isomer #8	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6436.8	Standard polar	33892256
Pralatrexate,3TMS,isomer #9	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4519.2	Semi standard non polar	33892256
Pralatrexate,3TMS,isomer #9	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	3890.0	Standard non polar	33892256
Pralatrexate,3TMS,isomer #9	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6438.9	Standard polar	33892256
Pralatrexate,4TMS,isomer #1	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4374.5	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #1	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3841.8	Standard non polar	33892256
Pralatrexate,4TMS,isomer #1	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6086.7	Standard polar	33892256
Pralatrexate,4TMS,isomer #10	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4237.4	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #10	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	3903.9	Standard non polar	33892256
Pralatrexate,4TMS,isomer #10	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6068.3	Standard polar	33892256
Pralatrexate,4TMS,isomer #11	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4401.2	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #11	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4001.4	Standard non polar	33892256
Pralatrexate,4TMS,isomer #11	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6065.4	Standard polar	33892256
Pralatrexate,4TMS,isomer #12	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4397.3	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #12	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	3984.9	Standard non polar	33892256
Pralatrexate,4TMS,isomer #12	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	5960.7	Standard polar	33892256
Pralatrexate,4TMS,isomer #13	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4384.1	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #13	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3862.9	Standard non polar	33892256
Pralatrexate,4TMS,isomer #13	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6094.8	Standard polar	33892256
Pralatrexate,4TMS,isomer #14	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4238.0	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #14	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3913.1	Standard non polar	33892256
Pralatrexate,4TMS,isomer #14	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6216.0	Standard polar	33892256
Pralatrexate,4TMS,isomer #15	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4247.6	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #15	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3886.2	Standard non polar	33892256
Pralatrexate,4TMS,isomer #15	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6016.1	Standard polar	33892256
Pralatrexate,4TMS,isomer #16	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4446.0	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #16	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4151.0	Standard non polar	33892256
Pralatrexate,4TMS,isomer #16	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	5973.5	Standard polar	33892256
Pralatrexate,4TMS,isomer #17	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4377.8	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #17	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4044.3	Standard non polar	33892256
Pralatrexate,4TMS,isomer #17	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6098.7	Standard polar	33892256
Pralatrexate,4TMS,isomer #18	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4369.2	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #18	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4026.9	Standard non polar	33892256
Pralatrexate,4TMS,isomer #18	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6000.2	Standard polar	33892256
Pralatrexate,4TMS,isomer #2	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4223.9	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #2	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3895.2	Standard non polar	33892256
Pralatrexate,4TMS,isomer #2	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6261.7	Standard polar	33892256
Pralatrexate,4TMS,isomer #3	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4223.3	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #3	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3771.3	Standard non polar	33892256
Pralatrexate,4TMS,isomer #3	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6223.3	Standard polar	33892256
Pralatrexate,4TMS,isomer #4	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4243.4	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #4	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3868.2	Standard non polar	33892256
Pralatrexate,4TMS,isomer #4	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6059.0	Standard polar	33892256
Pralatrexate,4TMS,isomer #5	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4260.7	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #5	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3771.7	Standard non polar	33892256
Pralatrexate,4TMS,isomer #5	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6113.7	Standard polar	33892256
Pralatrexate,4TMS,isomer #6	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4421.1	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #6	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4021.4	Standard non polar	33892256
Pralatrexate,4TMS,isomer #6	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6136.0	Standard polar	33892256
Pralatrexate,4TMS,isomer #7	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4416.9	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #7	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4005.3	Standard non polar	33892256
Pralatrexate,4TMS,isomer #7	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6030.7	Standard polar	33892256
Pralatrexate,4TMS,isomer #8	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4382.9	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #8	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	3883.9	Standard non polar	33892256
Pralatrexate,4TMS,isomer #8	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6141.7	Standard polar	33892256
Pralatrexate,4TMS,isomer #9	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4228.7	Semi standard non polar	33892256
Pralatrexate,4TMS,isomer #9	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	3932.3	Standard non polar	33892256
Pralatrexate,4TMS,isomer #9	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6268.0	Standard polar	33892256
Pralatrexate,5TMS,isomer #1	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4310.0	Semi standard non polar	33892256
Pralatrexate,5TMS,isomer #1	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3950.5	Standard non polar	33892256
Pralatrexate,5TMS,isomer #1	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5723.4	Standard polar	33892256
Pralatrexate,5TMS,isomer #10	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4295.3	Semi standard non polar	33892256
Pralatrexate,5TMS,isomer #10	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3973.1	Standard non polar	33892256
Pralatrexate,5TMS,isomer #10	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5742.4	Standard polar	33892256
Pralatrexate,5TMS,isomer #11	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4300.2	Semi standard non polar	33892256
Pralatrexate,5TMS,isomer #11	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3945.8	Standard non polar	33892256
Pralatrexate,5TMS,isomer #11	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5644.6	Standard polar	33892256
Pralatrexate,5TMS,isomer #12	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4318.5	Semi standard non polar	33892256
Pralatrexate,5TMS,isomer #12	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4107.4	Standard non polar	33892256
Pralatrexate,5TMS,isomer #12	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	5644.2	Standard polar	33892256
Pralatrexate,5TMS,isomer #2	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4321.2	Semi standard non polar	33892256
Pralatrexate,5TMS,isomer #2	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3925.1	Standard non polar	33892256
Pralatrexate,5TMS,isomer #2	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5617.4	Standard polar	33892256
Pralatrexate,5TMS,isomer #3	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4287.7	Semi standard non polar	33892256
Pralatrexate,5TMS,isomer #3	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3820.7	Standard non polar	33892256
Pralatrexate,5TMS,isomer #3	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5761.0	Standard polar	33892256
Pralatrexate,5TMS,isomer #4	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4148.8	Semi standard non polar	33892256
Pralatrexate,5TMS,isomer #4	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3867.4	Standard non polar	33892256
Pralatrexate,5TMS,isomer #4	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5962.7	Standard polar	33892256
Pralatrexate,5TMS,isomer #5	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4166.1	Semi standard non polar	33892256
Pralatrexate,5TMS,isomer #5	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3839.1	Standard non polar	33892256
Pralatrexate,5TMS,isomer #5	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5774.1	Standard polar	33892256
Pralatrexate,5TMS,isomer #6	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4362.5	Semi standard non polar	33892256
Pralatrexate,5TMS,isomer #6	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4085.4	Standard non polar	33892256
Pralatrexate,5TMS,isomer #6	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	5648.8	Standard polar	33892256
Pralatrexate,5TMS,isomer #7	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4298.1	Semi standard non polar	33892256
Pralatrexate,5TMS,isomer #7	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	3985.9	Standard non polar	33892256
Pralatrexate,5TMS,isomer #7	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5784.9	Standard polar	33892256
Pralatrexate,5TMS,isomer #8	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4300.7	Semi standard non polar	33892256
Pralatrexate,5TMS,isomer #8	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	3959.1	Standard non polar	33892256
Pralatrexate,5TMS,isomer #8	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5686.0	Standard polar	33892256
Pralatrexate,5TMS,isomer #9	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4334.1	Semi standard non polar	33892256
Pralatrexate,5TMS,isomer #9	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4072.8	Standard non polar	33892256
Pralatrexate,5TMS,isomer #9	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	5592.2	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #1	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4848.3	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #1	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4262.5	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #1	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6409.1	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #10	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4920.8	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #10	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4398.7	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #10	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6384.6	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #11	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4858.0	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #11	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4287.5	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #11	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6385.9	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #12	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4939.8	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #12	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4370.9	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #12	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6220.9	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #13	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4911.6	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #13	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4279.1	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #13	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6303.5	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #14	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	5086.8	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #14	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4528.8	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #14	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	6315.8	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #15	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	5084.5	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #15	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4516.4	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #15	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	6225.3	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #16	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4990.6	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #16	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4409.7	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #16	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6361.4	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #17	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4926.9	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #17	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4415.6	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #17	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6401.7	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #18	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4944.0	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #18	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4388.4	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #18	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6242.2	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #2	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4907.6	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #2	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4254.9	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #2	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6324.9	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #3	C#CCC(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(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=C1	4883.3	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #3	C#CCC(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(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=C1	4184.7	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #3	C#CCC(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(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=C1	6560.4	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #4	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5011.8	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #4	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4382.1	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #4	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6382.3	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #5	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4936.8	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #5	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4402.1	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #5	C#CCC(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6445.4	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #6	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4849.3	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #6	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4284.3	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #6	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6424.5	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #7	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4949.7	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #7	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4372.8	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #7	C#CCC(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6281.5	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #8	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4902.4	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #8	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4277.5	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #8	C#CCC(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6342.5	Standard polar	33892256
Pralatrexate,3TBDMS,isomer #9	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5006.0	Semi standard non polar	33892256
Pralatrexate,3TBDMS,isomer #9	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4380.1	Standard non polar	33892256
Pralatrexate,3TBDMS,isomer #9	C#CCC(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6326.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3315900000-d3bb345dbbe02e1334a3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pralatrexate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13529060

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pralatrexate

METLIN ID

Not Available

PubChem Compound

18350668

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pralatrexate (HMDB0256729)

MOL for HMDB0256729 (Pralatrexate)

3D MOL for HMDB0256729 (Pralatrexate)

3D SDF for HMDB0256729 (Pralatrexate)

3D-SDF for HMDB0256729 (Pralatrexate)

PDB for HMDB0256729 (Pralatrexate)

3D PDB for HMDB0256729 (Pralatrexate)

SMILES for HMDB0256729 (Pralatrexate)

INCHI for HMDB0256729 (Pralatrexate)

Structure for HMDB0256729 (Pralatrexate)

3D Structure for HMDB0256729 (Pralatrexate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra