Mrv0541 02231216472D          

 30 32  0  0  1  0            999 V2000
    0.2442   -0.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    1.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -0.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.2712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    2.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9004    2.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    3.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2809    4.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    3.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9206    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.7620    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    3.4294    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.3659    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2074    3.4294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    2.1964    0.0000 O   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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 15 30  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03222

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@@H](O)[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7-/m1/s1

> <INCHI_KEY>
InChIKey=SUYVUBYJARFZHO-DSYKOEDSSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49605671990116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
491.000830537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O12P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-5.319978350806691

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
491.1816

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3217816645442944

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8995337731748636

> <JCHEM_PKA_STRONGEST_BASIC>
5.008098223314263

> <JCHEM_POLAR_SURFACE_AREA>
258.9

> <JCHEM_REFRACTIVITY>
94.30359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03222

> <DRUG_GROUPS>
experimental

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

$$$$