Hmdb loader

Showing metabocard for Guadecitabine (HMDB0252962)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:06:53 UTC
Update Date2021-09-26 23:05:55 UTC
HMDB IDHMDB0252962
Secondary Accession NumbersNone
Metabolite Identification
Common NameGuadecitabine
DescriptionGuadecitabine belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside monophosphates. These are purine nucleotides with monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. Based on a literature review a significant number of articles have been published on Guadecitabine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Guadecitabine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Guadecitabine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252962 (Guadecitabine)


  Mrv1652309112113072D          

 38 42  0  0  0  0            999 V2000
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7030    3.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1733    4.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    4.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    5.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    5.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0252962 (Guadecitabine)

HMDB0252962
     RDKit          3D
Guadecitabine
 62 66  0  0  0  0  0  0  0  0999 V2000
   10.4167    0.6184    0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385    0.5410    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156    1.5764   -0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260    1.4882   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3613    0.4027   -0.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043    0.4089   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244    0.1086    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    0.0928   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    1.4185   -0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    1.9412    0.0234 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1699    3.0650    1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0563    0.7493    0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    1.1615    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    0.1292    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    0.4821    1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -0.4737    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868    0.1582   -0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    0.9527   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907    1.3550   -1.9709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8896    0.8285   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2436    0.8932   -1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9329   -1.3166   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854   -0.6568   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0153   -0.1963    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3792   -2.3125   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  8 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
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 36 37  2  0
 36 38  1  0
 38  2  2  0
 35  6  1  0
 30 15  1  0
 28 18  1  0
 28 21  2  0
  1 39  1  0
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 32 59  1  0
 33 60  1  0
 33 61  1  0
 34 62  1  0
M  END
Download

3D SDF for HMDB0252962 (Guadecitabine)


  Mrv1652309112113072D          

 38 42  0  0  0  0            999 V2000
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    3.8298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    3.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    4.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    4.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    4.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    5.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    5.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    4.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    4.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4334    6.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    7.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    7.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    6.5080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 35 36  2  0  0  0  0
 33 37  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252962

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=CN2C2CC(O)C(COP(O)(=O)OC3CC(OC3CO)N3C=NC(N)=NC3=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N9O10P/c19-16-22-6-27(18(31)25-16)12-2-8(9(3-28)35-12)37-38(32,33)34-4-10-7(29)1-11(36-10)26-5-21-13-14(26)23-17(20)24-15(13)30/h5-12,28-29H,1-4H2,(H,32,33)(H2,19,25,31)(H3,20,23,24,30)

> <INCHI_KEY>
GUWXKKAWLCENJA-UHFFFAOYSA-N

> <FORMULA>
C18H24N9O10P

> <MOLECULAR_WEIGHT>
557.417

> <EXACT_MASS>
557.138375007

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.715064036953244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(4-amino-2-oxo-1,2-dihydro-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.3705599509245783

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.15852752570329

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8774298478548874

> <JCHEM_PKA_STRONGEST_BASIC>
0.5123599483793501

> <JCHEM_POLAR_SURFACE_AREA>
271.03

> <JCHEM_REFRACTIVITY>
120.88679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy([5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252962 (Guadecitabine)

HMDB0252962
     RDKit          3D
Guadecitabine
 62 66  0  0  0  0  0  0  0  0999 V2000
   10.4167    0.6184    0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385    0.5410    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156    1.5764   -0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260    1.4882   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3613    0.4027   -0.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043    0.4089   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244    0.1086    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    0.0928   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    1.4185   -0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    1.9412    0.0234 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1699    3.0650    1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    2.6255   -1.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    0.7493    0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    1.1615    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    0.1292    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    0.4821    1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -0.4737    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868    0.1582   -0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    0.9527   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907    1.3550   -1.9709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8896    0.8285   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2436    0.8932   -1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6586    1.5678   -2.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0819    0.2233   -0.8747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6392   -0.4953    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5198   -1.2117    1.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3254   -0.5584    0.4205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259    0.0876   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795   -1.4397    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -1.2413    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -1.3166   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854   -0.6568   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -2.1463   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -2.7799   -2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -0.5173   -1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -0.6432    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777   -1.6448    0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039   -0.5692    0.8256 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0153   -0.1963    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8591    1.4375    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    2.3628   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282    1.4042   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915   -0.8969    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.9137    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -0.4330    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.6745   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    2.1205    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    1.3723   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    0.0980    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -1.0210    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    1.2140   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1213    0.2596   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2841   -0.6935    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3994   -2.2149    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -2.4896    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -1.2737   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794   -2.0018    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -2.2693   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.3519   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -2.5504   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -2.3338   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -2.3125   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
  5 36  1  0
 36 37  2  0
 36 38  1  0
 38  2  2  0
 35  6  1  0
 30 15  1  0
 28 18  1  0
 28 21  2  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 19 51  1  0
 24 52  1  0
 26 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  1  0
 34 62  1  0
M  END
Download

PDB for HMDB0252962 (Guadecitabine)

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      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.161   2.654   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.268   5.364   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.238   5.684   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0       1.714   7.149   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0       3.179   6.673   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.250   7.625   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.190   8.614   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.697   8.934   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.323  10.341   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.855  10.180   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.175   8.673   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.841   7.903   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.680   6.372   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.926   5.466   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       6.885  11.324   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.409  12.789   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       7.440  13.933   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.946  13.613   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.422  12.148   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.391  11.004   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.867   9.539   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       9.976  14.757   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      -3.454   4.329   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   38                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   12                                                            
CONECT   17    3   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   25   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   33                                                            
CONECT   38    2                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END
Download

3D PDB for HMDB0252962 (Guadecitabine)

COMPND    HMDB0252962
HETATM    1  N1  UNL     1      10.417   0.618   0.881  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.038   0.541   0.559  1.00  0.00           C  
HETATM    3  N2  UNL     1       8.416   1.576  -0.026  1.00  0.00           N  
HETATM    4  C2  UNL     1       7.126   1.488  -0.321  1.00  0.00           C  
HETATM    5  N3  UNL     1       6.361   0.403  -0.072  1.00  0.00           N  
HETATM    6  C3  UNL     1       5.004   0.409  -0.423  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.024   0.109   0.678  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.745   0.093  -0.184  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.470   1.419  -0.468  1.00  0.00           O  
HETATM   10  P1  UNL     1       0.979   1.941   0.023  1.00  0.00           P  
HETATM   11  O2  UNL     1       1.170   3.065   1.036  1.00  0.00           O  
HETATM   12  O3  UNL     1       0.067   2.625  -1.251  1.00  0.00           O  
HETATM   13  O4  UNL     1       0.056   0.749   0.787  1.00  0.00           O  
HETATM   14  C6  UNL     1      -1.274   1.161   0.726  1.00  0.00           C  
HETATM   15  C7  UNL     1      -2.160   0.129   1.398  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.476   0.482   1.367  1.00  0.00           O  
HETATM   17  C8  UNL     1      -4.205  -0.474   0.722  1.00  0.00           C  
HETATM   18  N4  UNL     1      -5.087   0.158  -0.253  1.00  0.00           N  
HETATM   19  C9  UNL     1      -4.704   0.953  -1.280  1.00  0.00           C  
HETATM   20  N5  UNL     1      -5.791   1.355  -1.971  1.00  0.00           N  
HETATM   21  C10 UNL     1      -6.890   0.829  -1.403  1.00  0.00           C  
HETATM   22  C11 UNL     1      -8.244   0.893  -1.672  1.00  0.00           C  
HETATM   23  O6  UNL     1      -8.659   1.568  -2.643  1.00  0.00           O  
HETATM   24  N6  UNL     1      -9.082   0.223  -0.875  1.00  0.00           N  
HETATM   25  C12 UNL     1      -8.639  -0.495   0.159  1.00  0.00           C  
HETATM   26  N7  UNL     1      -9.520  -1.212   1.014  1.00  0.00           N  
HETATM   27  N8  UNL     1      -7.325  -0.558   0.421  1.00  0.00           N  
HETATM   28  C13 UNL     1      -6.426   0.088  -0.336  1.00  0.00           C  
HETATM   29  C14 UNL     1      -3.280  -1.440   0.060  1.00  0.00           C  
HETATM   30  C15 UNL     1      -1.994  -1.241   0.840  1.00  0.00           C  
HETATM   31  O7  UNL     1      -0.933  -1.317  -0.064  1.00  0.00           O  
HETATM   32  C16 UNL     1       3.285  -0.657  -1.383  1.00  0.00           C  
HETATM   33  C17 UNL     1       2.979  -2.146  -1.219  1.00  0.00           C  
HETATM   34  O8  UNL     1       3.567  -2.780  -2.330  1.00  0.00           O  
HETATM   35  O9  UNL     1       4.645  -0.517  -1.397  1.00  0.00           O  
HETATM   36  C18 UNL     1       6.999  -0.643   0.521  1.00  0.00           C  
HETATM   37  O10 UNL     1       6.278  -1.645   0.747  1.00  0.00           O  
HETATM   38  N9  UNL     1       8.304  -0.569   0.826  1.00  0.00           N  
HETATM   39  H1  UNL     1      11.015  -0.196   0.641  1.00  0.00           H  
HETATM   40  H2  UNL     1      10.859   1.437   1.339  1.00  0.00           H  
HETATM   41  H3  UNL     1       6.663   2.363  -0.799  1.00  0.00           H  
HETATM   42  H4  UNL     1       4.728   1.404  -0.827  1.00  0.00           H  
HETATM   43  H5  UNL     1       4.091  -0.897   1.090  1.00  0.00           H  
HETATM   44  H6  UNL     1       3.929   0.914   1.422  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.932  -0.433   0.331  1.00  0.00           H  
HETATM   46  H8  UNL     1       0.691   2.675  -2.022  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.431   2.120   1.295  1.00  0.00           H  
HETATM   48  H10 UNL     1      -1.595   1.372  -0.313  1.00  0.00           H  
HETATM   49  H11 UNL     1      -1.842   0.098   2.476  1.00  0.00           H  
HETATM   50  H12 UNL     1      -4.871  -1.021   1.449  1.00  0.00           H  
HETATM   51  H13 UNL     1      -3.676   1.214  -1.497  1.00  0.00           H  
HETATM   52  H14 UNL     1     -10.121   0.260  -1.063  1.00  0.00           H  
HETATM   53  H15 UNL     1     -10.284  -0.694   1.477  1.00  0.00           H  
HETATM   54  H16 UNL     1      -9.399  -2.215   1.166  1.00  0.00           H  
HETATM   55  H17 UNL     1      -3.606  -2.490   0.218  1.00  0.00           H  
HETATM   56  H18 UNL     1      -3.144  -1.274  -1.022  1.00  0.00           H  
HETATM   57  H19 UNL     1      -1.879  -2.002   1.643  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.705  -2.269  -0.237  1.00  0.00           H  
HETATM   59  H21 UNL     1       2.788  -0.352  -2.324  1.00  0.00           H  
HETATM   60  H22 UNL     1       3.347  -2.550  -0.276  1.00  0.00           H  
HETATM   61  H23 UNL     1       1.887  -2.334  -1.296  1.00  0.00           H  
HETATM   62  H24 UNL     1       4.379  -2.312  -2.632  1.00  0.00           H  
CONECT    1    2   39   40
CONECT    2    3   38   38
CONECT    3    4    4
CONECT    4    5   41
CONECT    5    6   36
CONECT    6    7   35   42
CONECT    7    8   43   44
CONECT    8    9   32   45
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   46
CONECT   13   14
CONECT   14   15   47   48
CONECT   15   16   30   49
CONECT   16   17
CONECT   17   18   29   50
CONECT   18   19   28
CONECT   19   20   20   51
CONECT   20   21
CONECT   21   22   28   28
CONECT   22   23   23   24
CONECT   24   25   52
CONECT   25   26   27   27
CONECT   26   53   54
CONECT   27   28
CONECT   29   30   55   56
CONECT   30   31   57
CONECT   31   58
CONECT   32   33   35   59
CONECT   33   34   60   61
CONECT   34   62
CONECT   36   37   37   38
END
Download

SMILES for HMDB0252962 (Guadecitabine)

NC1=NC2=C(N=CN2C2CC(O)C(COP(O)(=O)OC3CC(OC3CO)N3C=NC(N)=NC3=O)O2)C(=O)N1
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INCHI for HMDB0252962 (Guadecitabine)

InChI=1S/C18H24N9O10P/c19-16-22-6-27(18(31)25-16)12-2-8(9(3-28)35-12)37-38(32,33)34-4-10-7(29)1-11(36-10)26-5-21-13-14(26)23-17(20)24-15(13)30/h5-12,28-29H,1-4H2,(H,32,33)(H2,19,25,31)(H3,20,23,24,30)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC18H24N9O10P
Average Molecular Weight557.417
Monoisotopic Molecular Weight557.138375007
IUPAC Name{[5-(4-amino-2-oxo-1,2-dihydro-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid
Traditional Name[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy([5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
NC1=NC2=C(N=CN2C2CC(O)C(COP(O)(=O)OC3CC(OC3CO)N3C=NC(N)=NC3=O)O2)C(=O)N1
InChI Identifier
InChI=1S/C18H24N9O10P/c19-16-22-6-27(18(31)25-16)12-2-8(9(3-28)35-12)37-38(32,33)34-4-10-7(29)1-11(36-10)26-5-21-13-14(26)23-17(20)24-15(13)30/h5-12,28-29H,1-4H2,(H,32,33)(H2,19,25,31)(H3,20,23,24,30)
InChI KeyGUWXKKAWLCENJA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside monophosphates. These are purine nucleotides with monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine deoxyribonucleotides
Direct ParentPurine 2'-deoxyribonucleoside monophosphates
Alternative Parents
Substituents
  • Purine 2'-deoxyribonucleoside monophosphate
  • Purine
  • Imidazopyrimidine
  • Hydroxypyrimidine
  • Dialkyl phosphate
  • Pyrimidine
  • Triazine
  • Alkyl phosphate
  • N-substituted imidazole
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • 1,3,5-triazine
  • Imidazole
  • Azole
  • Oxolane
  • Heteroaromatic compound
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.3ALOGPS
logP-3.4ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.88ChemAxon
pKa (Strongest Basic)0.51ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area271.03 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity120.89 m³·mol⁻¹ChemAxon
Polarizability49.72 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+175.03230932474
DeepCCS[M-H]-172.46730932474
DeepCCS[M-2H]-206.17630932474
DeepCCS[M+Na]+182.35330932474
AllCCS[M+H]+216.032859911
AllCCS[M+H-H2O]+214.632859911
AllCCS[M+NH4]+217.232859911
AllCCS[M+Na]+217.632859911
AllCCS[M-H]-209.132859911
AllCCS[M+Na-2H]-209.932859911
AllCCS[M+HCOO]-210.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GuadecitabineNC1=NC2=C(N=CN2C2CC(O)C(COP(O)(=O)OC3CC(OC3CO)N3C=NC(N)=NC3=O)O2)C(=O)N14696.6Standard polar33892256
GuadecitabineNC1=NC2=C(N=CN2C2CC(O)C(COP(O)(=O)OC3CC(OC3CO)N3C=NC(N)=NC3=O)O2)C(=O)N13544.9Standard non polar33892256
GuadecitabineNC1=NC2=C(N=CN2C2CC(O)C(COP(O)(=O)OC3CC(OC3CO)N3C=NC(N)=NC3=O)O2)C(=O)N15464.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Guadecitabine,3TMS,isomer #1C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O[Si](C)(C)C)O[Si](C)(C)C4673.9Semi standard non polar33892256
Guadecitabine,3TMS,isomer #1C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O[Si](C)(C)C)O[Si](C)(C)C4478.1Standard non polar33892256
Guadecitabine,3TMS,isomer #1C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O[Si](C)(C)C)O[Si](C)(C)C7879.6Standard polar33892256
Guadecitabine,3TMS,isomer #10C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C4850.5Semi standard non polar33892256
Guadecitabine,3TMS,isomer #10C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C4610.8Standard non polar33892256
Guadecitabine,3TMS,isomer #10C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C8018.4Standard polar33892256
Guadecitabine,3TMS,isomer #11C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)[NH]C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO4760.2Semi standard non polar33892256
Guadecitabine,3TMS,isomer #11C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)[NH]C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO4653.2Standard non polar33892256
Guadecitabine,3TMS,isomer #11C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)[NH]C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO7895.9Standard polar33892256
Guadecitabine,3TMS,isomer #12C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O[Si](C)(C)C)C(CO)O2)C=N14861.6Semi standard non polar33892256
Guadecitabine,3TMS,isomer #12C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O[Si](C)(C)C)C(CO)O2)C=N14589.7Standard non polar33892256
Guadecitabine,3TMS,isomer #12C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O[Si](C)(C)C)C(CO)O2)C=N18189.0Standard polar33892256
Guadecitabine,3TMS,isomer #13C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14769.1Semi standard non polar33892256
Guadecitabine,3TMS,isomer #13C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14652.2Standard non polar33892256
Guadecitabine,3TMS,isomer #13C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N17705.8Standard polar33892256
Guadecitabine,3TMS,isomer #14C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]14732.1Semi standard non polar33892256
Guadecitabine,3TMS,isomer #14C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]14686.9Standard non polar33892256
Guadecitabine,3TMS,isomer #14C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]17740.1Standard polar33892256
Guadecitabine,3TMS,isomer #15C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O)O[Si](C)(C)C4764.1Semi standard non polar33892256
Guadecitabine,3TMS,isomer #15C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O)O[Si](C)(C)C4627.6Standard non polar33892256
Guadecitabine,3TMS,isomer #15C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O)O[Si](C)(C)C8042.8Standard polar33892256
Guadecitabine,3TMS,isomer #16C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O)C(CO[Si](C)(C)C)O2)C=N14812.5Semi standard non polar33892256
Guadecitabine,3TMS,isomer #16C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O)C(CO[Si](C)(C)C)O2)C=N14746.1Standard non polar33892256
Guadecitabine,3TMS,isomer #16C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O)C(CO[Si](C)(C)C)O2)C=N18026.6Standard polar33892256
Guadecitabine,3TMS,isomer #17C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O4746.7Semi standard non polar33892256
Guadecitabine,3TMS,isomer #17C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O4717.1Standard non polar33892256
Guadecitabine,3TMS,isomer #17C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O7902.7Standard polar33892256
Guadecitabine,3TMS,isomer #18C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O)C(CO[Si](C)(C)C)O2)C=N14853.4Semi standard non polar33892256
Guadecitabine,3TMS,isomer #18C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O)C(CO[Si](C)(C)C)O2)C=N14651.9Standard non polar33892256
Guadecitabine,3TMS,isomer #18C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O)C(CO[Si](C)(C)C)O2)C=N18193.3Standard polar33892256
Guadecitabine,3TMS,isomer #19C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)CC1O4707.7Semi standard non polar33892256
Guadecitabine,3TMS,isomer #19C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)CC1O4770.1Standard non polar33892256
Guadecitabine,3TMS,isomer #19C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)CC1O7992.6Standard polar33892256
Guadecitabine,3TMS,isomer #2C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14753.8Semi standard non polar33892256
Guadecitabine,3TMS,isomer #2C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14513.4Standard non polar33892256
Guadecitabine,3TMS,isomer #2C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N17964.9Standard polar33892256
Guadecitabine,3TMS,isomer #20C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C4839.6Semi standard non polar33892256
Guadecitabine,3TMS,isomer #20C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C4676.6Standard non polar33892256
Guadecitabine,3TMS,isomer #20C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C8024.1Standard polar33892256
Guadecitabine,3TMS,isomer #21C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O)O[Si](C)(C)C)C(CO)O2)C=N14842.8Semi standard non polar33892256
Guadecitabine,3TMS,isomer #21C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O)O[Si](C)(C)C)C(CO)O2)C=N14833.9Standard non polar33892256
Guadecitabine,3TMS,isomer #21C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O)O[Si](C)(C)C)C(CO)O2)C=N17675.9Standard polar33892256
Guadecitabine,3TMS,isomer #22C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)CC1O)OC1CC(N2C=NC(N)=NC2=O)OC1CO4744.8Semi standard non polar33892256
Guadecitabine,3TMS,isomer #22C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)CC1O)OC1CC(N2C=NC(N)=NC2=O)OC1CO4845.3Standard non polar33892256
Guadecitabine,3TMS,isomer #22C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)CC1O)OC1CC(N2C=NC(N)=NC2=O)OC1CO7706.1Standard polar33892256
Guadecitabine,3TMS,isomer #23C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C4863.1Semi standard non polar33892256
Guadecitabine,3TMS,isomer #23C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C4746.3Standard non polar33892256
Guadecitabine,3TMS,isomer #23C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C7743.6Standard polar33892256
Guadecitabine,3TMS,isomer #24C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O)OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO4770.6Semi standard non polar33892256
Guadecitabine,3TMS,isomer #24C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O)OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO4795.0Standard non polar33892256
Guadecitabine,3TMS,isomer #24C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O)OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO7618.4Standard polar33892256
Guadecitabine,3TMS,isomer #25C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O)O[Si](C)(C)C)C(CO)O2)C=N14863.8Semi standard non polar33892256
Guadecitabine,3TMS,isomer #25C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O)O[Si](C)(C)C)C(CO)O2)C=N14722.7Standard non polar33892256
Guadecitabine,3TMS,isomer #25C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O)O[Si](C)(C)C)C(CO)O2)C=N17915.3Standard polar33892256
Guadecitabine,3TMS,isomer #26C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO)O2)C(=O)[NH]14846.7Semi standard non polar33892256
Guadecitabine,3TMS,isomer #26C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO)O2)C(=O)[NH]14885.8Standard non polar33892256
Guadecitabine,3TMS,isomer #26C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO)O2)C(=O)[NH]17919.0Standard polar33892256
Guadecitabine,3TMS,isomer #27C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O)C(CO)O2)C=N14954.9Semi standard non polar33892256
Guadecitabine,3TMS,isomer #27C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O)C(CO)O2)C=N14797.0Standard non polar33892256
Guadecitabine,3TMS,isomer #27C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O)C(CO)O2)C=N18047.4Standard polar33892256
Guadecitabine,3TMS,isomer #28C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O)C(CO)O2)C=N14856.5Semi standard non polar33892256
Guadecitabine,3TMS,isomer #28C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O)C(CO)O2)C=N14902.9Standard non polar33892256
Guadecitabine,3TMS,isomer #28C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O)C(CO)O2)C=N18000.8Standard polar33892256
Guadecitabine,3TMS,isomer #29C[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C4874.3Semi standard non polar33892256
Guadecitabine,3TMS,isomer #29C[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C4833.9Standard non polar33892256
Guadecitabine,3TMS,isomer #29C[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C8053.7Standard polar33892256
Guadecitabine,3TMS,isomer #3C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O2)C(=O)[NH]14711.7Semi standard non polar33892256
Guadecitabine,3TMS,isomer #3C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O2)C(=O)[NH]14544.5Standard non polar33892256
Guadecitabine,3TMS,isomer #3C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O2)C(=O)[NH]18002.8Standard polar33892256
Guadecitabine,3TMS,isomer #30C[Si](C)(C)N(C1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O)C(CO)O2)C=N1)[Si](C)(C)C4890.8Semi standard non polar33892256
Guadecitabine,3TMS,isomer #30C[Si](C)(C)N(C1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O)C(CO)O2)C=N1)[Si](C)(C)C4784.6Standard non polar33892256
Guadecitabine,3TMS,isomer #30C[Si](C)(C)N(C1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O)C(CO)O2)C=N1)[Si](C)(C)C8141.3Standard polar33892256
Guadecitabine,3TMS,isomer #4C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O[Si](C)(C)C4759.0Semi standard non polar33892256
Guadecitabine,3TMS,isomer #4C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O[Si](C)(C)C4500.3Standard non polar33892256
Guadecitabine,3TMS,isomer #4C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O[Si](C)(C)C8306.8Standard polar33892256
Guadecitabine,3TMS,isomer #5C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C)O2)C(=O)[NH]14748.7Semi standard non polar33892256
Guadecitabine,3TMS,isomer #5C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C)O2)C(=O)[NH]14611.9Standard non polar33892256
Guadecitabine,3TMS,isomer #5C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C)O2)C(=O)[NH]17732.3Standard polar33892256
Guadecitabine,3TMS,isomer #6C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C=N14783.7Semi standard non polar33892256
Guadecitabine,3TMS,isomer #6C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C=N14582.1Standard non polar33892256
Guadecitabine,3TMS,isomer #6C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C=N17698.3Standard polar33892256
Guadecitabine,3TMS,isomer #7C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)OC1COP(=O)(OC1CC(N2C=NC(N)=NC2=O)OC1CO)O[Si](C)(C)C4778.2Semi standard non polar33892256
Guadecitabine,3TMS,isomer #7C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)OC1COP(=O)(OC1CC(N2C=NC(N)=NC2=O)OC1CO)O[Si](C)(C)C4565.4Standard non polar33892256
Guadecitabine,3TMS,isomer #7C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)OC1COP(=O)(OC1CC(N2C=NC(N)=NC2=O)OC1CO)O[Si](C)(C)C8049.2Standard polar33892256
Guadecitabine,3TMS,isomer #8C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C)C(CO)O2)C=N14832.8Semi standard non polar33892256
Guadecitabine,3TMS,isomer #8C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C)C(CO)O2)C=N14668.4Standard non polar33892256
Guadecitabine,3TMS,isomer #8C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C)C(CO)O2)C=N17992.7Standard polar33892256
Guadecitabine,3TMS,isomer #9C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N)=NC2=O)OC1CO4724.8Semi standard non polar33892256
Guadecitabine,3TMS,isomer #9C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N)=NC2=O)OC1CO4705.6Standard non polar33892256
Guadecitabine,3TMS,isomer #9C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N)=NC2=O)OC1CO7987.0Standard polar33892256
Guadecitabine,4TMS,isomer #1C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14638.7Semi standard non polar33892256
Guadecitabine,4TMS,isomer #1C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14515.3Standard non polar33892256
Guadecitabine,4TMS,isomer #1C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N17354.5Standard polar33892256
Guadecitabine,4TMS,isomer #10C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)OC1COP(=O)(OC1CC(N2C=NC(N)=NC2=O)OC1CO)O[Si](C)(C)C4636.1Semi standard non polar33892256
Guadecitabine,4TMS,isomer #10C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)OC1COP(=O)(OC1CC(N2C=NC(N)=NC2=O)OC1CO)O[Si](C)(C)C4711.6Standard non polar33892256
Guadecitabine,4TMS,isomer #10C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)OC1COP(=O)(OC1CC(N2C=NC(N)=NC2=O)OC1CO)O[Si](C)(C)C7317.5Standard polar33892256
Guadecitabine,4TMS,isomer #11C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C4739.3Semi standard non polar33892256
Guadecitabine,4TMS,isomer #11C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C4619.5Standard non polar33892256
Guadecitabine,4TMS,isomer #11C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C7375.6Standard polar33892256
Guadecitabine,4TMS,isomer #12C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)[NH]C3=O)OC1COP(=O)(OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO)O[Si](C)(C)C4652.5Semi standard non polar33892256
Guadecitabine,4TMS,isomer #12C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)[NH]C3=O)OC1COP(=O)(OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO)O[Si](C)(C)C4655.1Standard non polar33892256
Guadecitabine,4TMS,isomer #12C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)[NH]C3=O)OC1COP(=O)(OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO)O[Si](C)(C)C7222.4Standard polar33892256
Guadecitabine,4TMS,isomer #13C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C=N14754.6Semi standard non polar33892256
Guadecitabine,4TMS,isomer #13C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C=N14608.3Standard non polar33892256
Guadecitabine,4TMS,isomer #13C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C=N17548.0Standard polar33892256
Guadecitabine,4TMS,isomer #14C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO)O2)C(=O)[NH]14753.0Semi standard non polar33892256
Guadecitabine,4TMS,isomer #14C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO)O2)C(=O)[NH]14747.4Standard non polar33892256
Guadecitabine,4TMS,isomer #14C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO)O2)C(=O)[NH]17369.4Standard polar33892256
Guadecitabine,4TMS,isomer #15C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O[Si](C)(C)C)C(CO)O2)C=N14833.8Semi standard non polar33892256
Guadecitabine,4TMS,isomer #15C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O[Si](C)(C)C)C(CO)O2)C=N14678.2Standard non polar33892256
Guadecitabine,4TMS,isomer #15C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O[Si](C)(C)C)C(CO)O2)C=N17524.3Standard polar33892256
Guadecitabine,4TMS,isomer #16C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C)C(CO)O2)C=N14757.4Semi standard non polar33892256
Guadecitabine,4TMS,isomer #16C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C)C(CO)O2)C=N14773.7Standard non polar33892256
Guadecitabine,4TMS,isomer #16C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C)C(CO)O2)C=N17461.4Standard polar33892256
Guadecitabine,4TMS,isomer #17C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N)=NC2=O)OC1CO4770.4Semi standard non polar33892256
Guadecitabine,4TMS,isomer #17C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N)=NC2=O)OC1CO4728.0Standard non polar33892256
Guadecitabine,4TMS,isomer #17C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N)=NC2=O)OC1CO7589.0Standard polar33892256
Guadecitabine,4TMS,isomer #18C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO4788.1Semi standard non polar33892256
Guadecitabine,4TMS,isomer #18C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO4676.6Standard non polar33892256
Guadecitabine,4TMS,isomer #18C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO7681.5Standard polar33892256
Guadecitabine,4TMS,isomer #19C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14715.7Semi standard non polar33892256
Guadecitabine,4TMS,isomer #19C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14747.0Standard non polar33892256
Guadecitabine,4TMS,isomer #19C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N17266.0Standard polar33892256
Guadecitabine,4TMS,isomer #2C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]14625.3Semi standard non polar33892256
Guadecitabine,4TMS,isomer #2C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]14545.2Standard non polar33892256
Guadecitabine,4TMS,isomer #2C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]17383.8Standard polar33892256
Guadecitabine,4TMS,isomer #20C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O)O[Si](C)(C)C4641.6Semi standard non polar33892256
Guadecitabine,4TMS,isomer #20C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O)O[Si](C)(C)C4716.1Standard non polar33892256
Guadecitabine,4TMS,isomer #20C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O)O[Si](C)(C)C7238.8Standard polar33892256
Guadecitabine,4TMS,isomer #21C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14746.8Semi standard non polar33892256
Guadecitabine,4TMS,isomer #21C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14666.4Standard non polar33892256
Guadecitabine,4TMS,isomer #21C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N17562.1Standard polar33892256
Guadecitabine,4TMS,isomer #22C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)CC1O)O[Si](C)(C)C4627.4Semi standard non polar33892256
Guadecitabine,4TMS,isomer #22C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)CC1O)O[Si](C)(C)C4770.9Standard non polar33892256
Guadecitabine,4TMS,isomer #22C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)CC1O)O[Si](C)(C)C7333.2Standard polar33892256
Guadecitabine,4TMS,isomer #23C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C4727.7Semi standard non polar33892256
Guadecitabine,4TMS,isomer #23C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C4680.3Standard non polar33892256
Guadecitabine,4TMS,isomer #23C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C7391.2Standard polar33892256
Guadecitabine,4TMS,isomer #24C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO[Si](C)(C)C)O2)C(=O)[NH]14732.7Semi standard non polar33892256
Guadecitabine,4TMS,isomer #24C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO[Si](C)(C)C)O2)C(=O)[NH]14807.6Standard non polar33892256
Guadecitabine,4TMS,isomer #24C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO[Si](C)(C)C)O2)C(=O)[NH]17407.6Standard polar33892256
Guadecitabine,4TMS,isomer #25C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O)C(CO[Si](C)(C)C)O2)C=N14830.0Semi standard non polar33892256
Guadecitabine,4TMS,isomer #25C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O)C(CO[Si](C)(C)C)O2)C=N14737.9Standard non polar33892256
Guadecitabine,4TMS,isomer #25C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O)C(CO[Si](C)(C)C)O2)C=N17562.1Standard polar33892256
Guadecitabine,4TMS,isomer #26C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O)C(CO[Si](C)(C)C)O2)C=N14739.6Semi standard non polar33892256
Guadecitabine,4TMS,isomer #26C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O)C(CO[Si](C)(C)C)O2)C=N14831.4Standard non polar33892256
Guadecitabine,4TMS,isomer #26C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O)C(CO[Si](C)(C)C)O2)C=N17498.5Standard polar33892256
Guadecitabine,4TMS,isomer #27C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O4767.8Semi standard non polar33892256
Guadecitabine,4TMS,isomer #27C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O4728.0Standard non polar33892256
Guadecitabine,4TMS,isomer #27C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O7696.0Standard polar33892256
Guadecitabine,4TMS,isomer #28C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)CC1O4747.3Semi standard non polar33892256
Guadecitabine,4TMS,isomer #28C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)CC1O4782.2Standard non polar33892256
Guadecitabine,4TMS,isomer #28C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)CC1O7603.7Standard polar33892256
Guadecitabine,4TMS,isomer #29C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO)O[Si](C)(C)C)O2)C(=O)[NH]14771.2Semi standard non polar33892256
Guadecitabine,4TMS,isomer #29C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO)O[Si](C)(C)C)O2)C(=O)[NH]14888.8Standard non polar33892256
Guadecitabine,4TMS,isomer #29C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO)O[Si](C)(C)C)O2)C(=O)[NH]17120.3Standard polar33892256
Guadecitabine,4TMS,isomer #3C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O[Si](C)(C)C)O[Si](C)(C)C4648.2Semi standard non polar33892256
Guadecitabine,4TMS,isomer #3C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O[Si](C)(C)C)O[Si](C)(C)C4492.6Standard non polar33892256
Guadecitabine,4TMS,isomer #3C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O[Si](C)(C)C)O[Si](C)(C)C7767.6Standard polar33892256
Guadecitabine,4TMS,isomer #30C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O)O[Si](C)(C)C)C(CO)O2)C=N14847.6Semi standard non polar33892256
Guadecitabine,4TMS,isomer #30C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O)O[Si](C)(C)C)C(CO)O2)C=N14809.2Standard non polar33892256
Guadecitabine,4TMS,isomer #30C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O)O[Si](C)(C)C)C(CO)O2)C=N17275.6Standard polar33892256
Guadecitabine,4TMS,isomer #31C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O)O[Si](C)(C)C)C(CO)O2)C=N14777.2Semi standard non polar33892256
Guadecitabine,4TMS,isomer #31C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O)O[Si](C)(C)C)C(CO)O2)C=N14911.6Standard non polar33892256
Guadecitabine,4TMS,isomer #31C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O)O[Si](C)(C)C)C(CO)O2)C=N17212.8Standard polar33892256
Guadecitabine,4TMS,isomer #32C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)CC1O)OC1CC(N2C=NC(N)=NC2=O)OC1CO4774.1Semi standard non polar33892256
Guadecitabine,4TMS,isomer #32C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)CC1O)OC1CC(N2C=NC(N)=NC2=O)OC1CO4845.3Standard non polar33892256
Guadecitabine,4TMS,isomer #32C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)CC1O)OC1CC(N2C=NC(N)=NC2=O)OC1CO7362.1Standard polar33892256
Guadecitabine,4TMS,isomer #33C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O)OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO4794.9Semi standard non polar33892256
Guadecitabine,4TMS,isomer #33C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O)OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO4795.9Standard non polar33892256
Guadecitabine,4TMS,isomer #33C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)CC1O)OC1CC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO7449.6Standard polar33892256
Guadecitabine,4TMS,isomer #34C[Si](C)(C)N(C1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O)C(CO)O2)C=N1)[Si](C)(C)C4822.5Semi standard non polar33892256
Guadecitabine,4TMS,isomer #34C[Si](C)(C)N(C1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O)C(CO)O2)C=N1)[Si](C)(C)C4977.0Standard non polar33892256
Guadecitabine,4TMS,isomer #34C[Si](C)(C)N(C1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C5=O)CC3O)C(CO)O2)C=N1)[Si](C)(C)C7357.1Standard polar33892256
Guadecitabine,4TMS,isomer #35C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C4878.6Semi standard non polar33892256
Guadecitabine,4TMS,isomer #35C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C4877.1Standard non polar33892256
Guadecitabine,4TMS,isomer #35C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C7420.5Standard polar33892256
Guadecitabine,4TMS,isomer #36C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O)C(CO)O2)C=N14900.0Semi standard non polar33892256
Guadecitabine,4TMS,isomer #36C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O)C(CO)O2)C=N14907.2Standard non polar33892256
Guadecitabine,4TMS,isomer #36C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C5=O)CC3O)C(CO)O2)C=N17550.3Standard polar33892256
Guadecitabine,4TMS,isomer #4C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14700.6Semi standard non polar33892256
Guadecitabine,4TMS,isomer #4C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14609.7Standard non polar33892256
Guadecitabine,4TMS,isomer #4C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N17516.1Standard polar33892256
Guadecitabine,4TMS,isomer #5C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O[Si](C)(C)C4624.5Semi standard non polar33892256
Guadecitabine,4TMS,isomer #5C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O[Si](C)(C)C4591.6Standard non polar33892256
Guadecitabine,4TMS,isomer #5C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O[Si](C)(C)C7462.7Standard polar33892256
Guadecitabine,4TMS,isomer #6C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14743.0Semi standard non polar33892256
Guadecitabine,4TMS,isomer #6C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N14544.4Standard non polar33892256
Guadecitabine,4TMS,isomer #6C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C)C5=O)CC3O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=N17786.6Standard polar33892256
Guadecitabine,4TMS,isomer #7C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)CC1O[Si](C)(C)C4603.7Semi standard non polar33892256
Guadecitabine,4TMS,isomer #7C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)CC1O[Si](C)(C)C4646.9Standard non polar33892256
Guadecitabine,4TMS,isomer #7C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)CC1O[Si](C)(C)C7557.4Standard polar33892256
Guadecitabine,4TMS,isomer #8C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C4717.0Semi standard non polar33892256
Guadecitabine,4TMS,isomer #8C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C4556.3Standard non polar33892256
Guadecitabine,4TMS,isomer #8C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C7613.4Standard polar33892256
Guadecitabine,4TMS,isomer #9C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C=N14725.1Semi standard non polar33892256
Guadecitabine,4TMS,isomer #9C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C=N14682.3Standard non polar33892256
Guadecitabine,4TMS,isomer #9C[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C=N17225.6Standard polar33892256
Guadecitabine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C5232.1Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4999.6Standard non polar33892256
Guadecitabine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C7766.4Standard polar33892256
Guadecitabine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C5435.3Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C5173.9Standard non polar33892256
Guadecitabine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C7695.5Standard polar33892256
Guadecitabine,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)[NH]C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1CO5344.8Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)[NH]C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1CO5180.3Standard non polar33892256
Guadecitabine,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)[NH]C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1CO7589.0Standard polar33892256
Guadecitabine,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C(C)(C)C)C5=O)CC3O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N15436.3Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C(C)(C)C)C5=O)CC3O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N15158.3Standard non polar33892256
Guadecitabine,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C(C)(C)C)C5=O)CC3O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N17845.9Standard polar33892256
Guadecitabine,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=N15321.4Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=N15191.3Standard non polar33892256
Guadecitabine,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=N17553.3Standard polar33892256
Guadecitabine,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]15299.2Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]15223.1Standard non polar33892256
Guadecitabine,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]17567.1Standard polar33892256
Guadecitabine,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)CC1O)O[Si](C)(C)C(C)(C)C5359.1Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)CC1O)O[Si](C)(C)C(C)(C)C5144.1Standard non polar33892256
Guadecitabine,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)CC1O)O[Si](C)(C)C(C)(C)C7870.6Standard polar33892256
Guadecitabine,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C(C)(C)C)[NH]C5=O)CC3O)C(CO[Si](C)(C)C(C)(C)C)O2)C=N15357.0Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C(C)(C)C)[NH]C5=O)CC3O)C(CO[Si](C)(C)C(C)(C)C)O2)C=N15331.7Standard non polar33892256
Guadecitabine,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C(C)(C)C)[NH]C5=O)CC3O)C(CO[Si](C)(C)C(C)(C)C)O2)C=N17683.4Standard polar33892256
Guadecitabine,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O5320.1Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O5245.5Standard non polar33892256
Guadecitabine,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O7617.8Standard polar33892256
Guadecitabine,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C(C)(C)C)C5=O)CC3O)C(CO[Si](C)(C)C(C)(C)C)O2)C=N15426.1Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C(C)(C)C)C5=O)CC3O)C(CO[Si](C)(C)C(C)(C)C)O2)C=N15220.9Standard non polar33892256
Guadecitabine,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C(C)(C)C)C5=O)CC3O)C(CO[Si](C)(C)C(C)(C)C)O2)C=N17872.6Standard polar33892256
Guadecitabine,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)CC1O5293.5Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)CC1O5284.5Standard non polar33892256
Guadecitabine,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)CC1O7686.5Standard polar33892256
Guadecitabine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=N15309.3Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=N15092.7Standard non polar33892256
Guadecitabine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=N17726.9Standard polar33892256
Guadecitabine,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C5416.3Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C5236.9Standard non polar33892256
Guadecitabine,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C7723.9Standard polar33892256
Guadecitabine,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C(C)(C)C)[NH]C5=O)CC3O)O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N15382.6Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C(C)(C)C)[NH]C5=O)CC3O)O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N15359.8Standard non polar33892256
Guadecitabine,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C(C)(C)C)[NH]C5=O)CC3O)O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N17475.0Standard polar33892256
Guadecitabine,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)CC1O)OC1CC(N2C=NC(N)=NC2=O)OC1CO5315.9Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)CC1O)OC1CC(N2C=NC(N)=NC2=O)OC1CO5313.4Standard non polar33892256
Guadecitabine,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)CC1O)OC1CC(N2C=NC(N)=NC2=O)OC1CO7478.2Standard polar33892256
Guadecitabine,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C5432.1Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C5264.2Standard non polar33892256
Guadecitabine,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C7518.9Standard polar33892256
Guadecitabine,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O)OC1CC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1CO5343.5Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O)OC1CC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1CO5272.8Standard non polar33892256
Guadecitabine,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=C(N)[NH]C3=O)CC1O)OC1CC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1CO7408.1Standard polar33892256
Guadecitabine,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C(C)(C)C)C5=O)CC3O)O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N15436.6Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C(C)(C)C)C5=O)CC3O)O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N15247.0Standard non polar33892256
Guadecitabine,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C(C)(C)C)C5=O)CC3O)O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N17669.9Standard polar33892256
Guadecitabine,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC4=O)OC3CO)O2)C(=O)[NH]15400.1Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC4=O)OC3CO)O2)C(=O)[NH]15404.8Standard non polar33892256
Guadecitabine,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC4=O)OC3CO)O2)C(=O)[NH]17508.9Standard polar33892256
Guadecitabine,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C5=O)CC3O)C(CO)O2)C=N15489.9Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C5=O)CC3O)C(CO)O2)C=N15363.4Standard non polar33892256
Guadecitabine,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C5=O)CC3O)C(CO)O2)C=N17626.7Standard polar33892256
Guadecitabine,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C5=O)CC3O)C(CO)O2)C=N15414.8Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C5=O)CC3O)C(CO)O2)C=N15414.2Standard non polar33892256
Guadecitabine,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C5=O)CC3O)C(CO)O2)C=N17584.7Standard polar33892256
Guadecitabine,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5448.0Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5333.6Standard non polar33892256
Guadecitabine,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C7684.7Standard polar33892256
Guadecitabine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]15289.1Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]15121.4Standard non polar33892256
Guadecitabine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OC3CC(N4C=NC(N)=NC4=O)OC3CO[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]17743.1Standard polar33892256
Guadecitabine,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C(C)(C)C)C5=O)CC3O)C(CO)O2)C=N1)[Si](C)(C)C(C)(C)C5462.8Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C(C)(C)C)C5=O)CC3O)C(CO)O2)C=N1)[Si](C)(C)C(C)(C)C5299.0Standard non polar33892256
Guadecitabine,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N)N([Si](C)(C)C(C)(C)C)C5=O)CC3O)C(CO)O2)C=N1)[Si](C)(C)C(C)(C)C7747.2Standard polar33892256
Guadecitabine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)CC1O[Si](C)(C)C(C)(C)C5373.7Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)CC1O[Si](C)(C)C(C)(C)C5055.8Standard non polar33892256
Guadecitabine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)CC1OP(=O)(O)OCC1OC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)CC1O[Si](C)(C)C(C)(C)C8050.3Standard polar33892256
Guadecitabine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]15326.6Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]15147.0Standard non polar33892256
Guadecitabine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(OC3CC(N4C=NC(N)=NC4=O)OC3CO)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]17537.1Standard polar33892256
Guadecitabine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N15348.7Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N15117.7Standard non polar33892256
Guadecitabine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(OCC3OC(N4C=NC5=C4N=C(N)[NH]C5=O)CC3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N17523.7Standard polar33892256
Guadecitabine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)OC1COP(=O)(OC1CC(N2C=NC(N)=NC2=O)OC1CO)O[Si](C)(C)C(C)(C)C5384.1Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)OC1COP(=O)(OC1CC(N2C=NC(N)=NC2=O)OC1CO)O[Si](C)(C)C(C)(C)C5076.6Standard non polar33892256
Guadecitabine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)OC1COP(=O)(OC1CC(N2C=NC(N)=NC2=O)OC1CO)O[Si](C)(C)C(C)(C)C7854.0Standard polar33892256
Guadecitabine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C(C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N15370.4Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C(C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N15259.2Standard non polar33892256
Guadecitabine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(OP(=O)(O)OCC3OC(N4C=NC5=C4N=C(N[Si](C)(C)C(C)(C)C)[NH]C5=O)CC3O[Si](C)(C)C(C)(C)C)C(CO)O2)C=N17635.6Standard polar33892256
Guadecitabine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N)=NC2=O)OC1CO5311.9Semi standard non polar33892256
Guadecitabine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N)=NC2=O)OC1CO5221.8Standard non polar33892256
Guadecitabine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)OC1COP(=O)(O)OC1CC(N2C=NC(N)=NC2=O)OC1CO7657.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guadecitabine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guadecitabine 10V, Positive-QTOFsplash10-0udi-0900000000-e3d3dca353971b24ae412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guadecitabine 20V, Positive-QTOFsplash10-0udi-0900000000-1b2555d3a955cc0bcd592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guadecitabine 40V, Positive-QTOFsplash10-0w2i-0900000000-cada1614472a03fa66632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guadecitabine 10V, Negative-QTOFsplash10-0a4i-0000090000-32b663903ee0593b7e302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guadecitabine 20V, Negative-QTOFsplash10-052r-4202960000-440651ead7cf4fcaaa8c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guadecitabine 40V, Negative-QTOFsplash10-0006-9200000000-fe8ae30bcdebb85f78cc2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID30922954
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound112499969
PDB IDNot Available
ChEBI IDNot Available
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. 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 ]