Mrv1652310201623002D          

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    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3984    0.7541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -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  1  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  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
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5582    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    6.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2806    6.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    6.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1875    6.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    6.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    6.5080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    5.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597    6.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    6.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    7.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556    7.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1216    7.0226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   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
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    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 28 29  1  0  0  0  0
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 29 30  2  0  0  0  0
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  8 32  1  6  0  0  0
  4 33  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11918

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N2C=NC(N)=NC2=O)O1

> <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)/t7-,8-,9+,10+,11+,12+/m0/s1

> <INCHI_KEY>
GUWXKKAWLCENJA-WGWHJZDNSA-N

> <FORMULA>
C18H24N9O10P

> <MOLECULAR_WEIGHT>
557.417

> <EXACT_MASS>
557.138375007

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.74434065724601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-3.6135457263494484

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.98369874607163

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7884550445931415

> <JCHEM_PKA_STRONGEST_BASIC>
2.6737749033711813

> <JCHEM_POLAR_SURFACE_AREA>
271.03

> <JCHEM_REFRACTIVITY>
120.4534

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11918

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Guadecitabine

> <SYNONYMS>
Guadecitabine

> <SALTS>
Guadecitabine Sodium

$$$$