36735
  -OEChem-12041918023D

 49 51  0     1  0  0  0  0  0999 V2000
    4.5676   -0.8884    0.8572 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.7267    1.1205   -1.1310 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.8203    2.9864   -0.4204 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -2.0362    1.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -1.8817   -2.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -3.9309   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578   -1.8128    0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    0.5792    0.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -0.7083    2.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196   -1.4088    0.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1917    2.6113    0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    1.0554   -1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    0.2445   -1.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    2.8238    1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    4.5855   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    2.1858   -1.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -0.5602    0.6025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -1.0115   -0.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.4496    1.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561    0.7260   -0.2281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2096   -1.2379   -1.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    2.7235   -0.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.6048   -0.9470 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7635   -2.6164   -0.6642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2023   -1.7484    0.2905 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9638   -2.4666    0.8406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0153   -1.4257    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -0.2839    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808    0.5257    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793    0.9378    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897    1.5163    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771   -0.4488   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -0.5949   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -2.4651   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -2.5861    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -3.4262    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -1.3517    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -0.4334    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -1.8858   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -4.5555   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    0.5928    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -1.9186   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581   -1.4326    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -2.1384   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536   -0.9417   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    3.3092   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302    0.1780   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    2.8930    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    4.9447   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  2 22  1  0  0  0  0
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  4 26  1  0  0  0  0
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  7 27  1  0  0  0  0
  9 43  1  0  0  0  0
 11 31  2  0  0  0  0
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 29 41  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02082

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UQABYHGXWYXDTK-UUOKFMHZSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
UQABYHGXWYXDTK-UUOKFMHZSA-N

> <FORMULA>
C10H17N6O13P3

> <MOLECULAR_WEIGHT>
522.1957

> <EXACT_MASS>
522.006644196

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.60264709634834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}amino)phosphonic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-5.482626807991067

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.34677555787389047

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9415168956439697

> <JCHEM_PKA_STRONGEST_BASIC>
20.40474683543284

> <JCHEM_POLAR_SURFACE_AREA>
298.6

> <JCHEM_REFRACTIVITY>
109.77069999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$