Mrv0541 02231216012D          

 31 33  0  0  1  0            999 V2000
   -8.3401   -0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6726   -0.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190   -0.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3378   -1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841   -1.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445   -0.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090    0.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5215    0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    1.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1410    2.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    1.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5013    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    1.6806    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6599    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849    2.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    1.6806    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0559    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    2.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    1.6806    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    2.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    0.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0914   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777   -2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7589   -1.3202    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  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 13 28  1  0  0  0  0
  9 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02181

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@@H](O)[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OP(O)(O)=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6-/m1/s1

> <INCHI_KEY>
InChIKey=HAAZLUGHYHWQIW-NGJCXOISSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
38.39122811871818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
506.995745159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O13P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-2.7540154641787224

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
507.181

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5502752014091636

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8159135796172476

> <JCHEM_PKA_STRONGEST_BASIC>
1.6069454343760463

> <JCHEM_POLAR_SURFACE_AREA>
274.5799999999999

> <JCHEM_REFRACTIVITY>
95.72909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02181

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxyguanosine-5'-Triphosphate

$$$$