Mrv0541 02231215432D          

 38 41  0  0  1  0            999 V2000
   -1.6877    8.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    8.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    8.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    7.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    6.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    6.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906    7.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    6.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    6.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    5.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    5.1476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1086    4.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    4.1556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6921    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    3.7431    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.7086    3.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    4.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355    3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    3.7431    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.9625    3.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    4.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    3.7431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6934    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079    3.7431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1224    4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368    3.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079    2.9181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1224    2.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934    2.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6934    1.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    2.9181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2645    2.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    3.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9476    3.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    4.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1485    4.3469    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
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  6  0  0  0
 13 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01774

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11+,12-,15+,16+/m0/s1

> <INCHI_KEY>
InChIKey=WFPZSXYXPSUOPY-ZPOXOAFESA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
48.707308898018574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
589.082238179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25N5O15P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-7.407922378726105

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
589.3417

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6346018462953023

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7329422470065525

> <JCHEM_PKA_STRONGEST_BASIC>
4.995083465691319

> <JCHEM_POLAR_SURFACE_AREA>
311.75

> <JCHEM_REFRACTIVITY>
117.08580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({hydroxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01774

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-Monophosphate Glucopyranosyl-Monophosphate Ester

$$$$