Mrv0541 02231217172D          

 51 56  0  0  1  0            999 V2000
   -8.2260    6.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0330    6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2879    5.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0949    5.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6469    6.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4006    5.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3144    4.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5074    4.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1718    4.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3649    3.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2786    3.0788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5642    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497    3.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    2.6663    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5477    1.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207    2.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7063    2.6663    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938    1.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    3.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    2.6663    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6898    1.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    2.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3802    2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    1.9763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2407    1.2618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9052    0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    1.4333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6608    0.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    4.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    4.9593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    4.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    3.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0323    2.7432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2038    1.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5843    3.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4048    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3920    6.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9440    7.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5850    7.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
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 18 19  1  0  0  0  0
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 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
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 30 32  1  0  0  0  0
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 37 43  1  0  0  0  0
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 11 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  1  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03931

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@](O)(=O)OP(O)(=O)O[P@@](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N10O18P3/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11+,12+,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=AAXYAFFKOSNMEB-QWYLYUGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
63.123266331721176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
788.071763646

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27N10O18P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-5.606459213772119

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
788.4059

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.65394583466543

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.729383717058234

> <JCHEM_PKA_STRONGEST_BASIC>
1.820396332813704

> <JCHEM_POLAR_SURFACE_AREA>
418.7999999999999

> <JCHEM_REFRACTIVITY>
158.08190000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03931

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diguanosine-5'-Triphosphate

$$$$