Mrv0541 02231215372D          

 31 33  0  0  1  0            999 V2000
   -3.2056    4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    5.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    4.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    3.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.0550    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.6589    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    4.6985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    2.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0260    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2703    1.8259    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  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  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
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01660

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=NLTUCYMLOPLUHL-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
40.7602496106204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
522.972901227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O12P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-5.547168681853892

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
523.247

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7560344902866198

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0315349705472854

> <JCHEM_PKA_STRONGEST_BASIC>
4.962953048501532

> <JCHEM_POLAR_SURFACE_AREA>
262.05999999999995

> <JCHEM_REFRACTIVITY>
103.80520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(sulfanylidene)phosphonous acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-Diphosphate Monothiophosphate

$$$$