Mrv0541 02231217092D          

 35 37  0  0  1  0            999 V2000
   -0.1663    8.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    8.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    7.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    6.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    7.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    7.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    6.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    5.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4129    5.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    4.3966    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    4.3966    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
    3.2300    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.5716    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
    5.4839    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.0879    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    3.9841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5739    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6271    4.5879    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  1  0  0  0
 24 26  2  0  0  0  0
 24 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03755

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-35(26,27)31-33(21,22)4-32(19,20)30-34(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8+,11+/m0/s1

> <INCHI_KEY>
InChIKey=ARRGHMSEJJFDME-WOIOKPISSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
44.395024033415076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
584.982811011

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19N5O15P4

> <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}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-6.982535510193404

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
585.1881

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.045059524320826

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4999048383288542

> <JCHEM_PKA_STRONGEST_BASIC>
5.003957367211587

> <JCHEM_POLAR_SURFACE_AREA>
316.43

> <JCHEM_REFRACTIVITY>
109.04090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e+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)methyl(hydroxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03755

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-[Beta, Gamma-Methylene]Tetraphosphate

$$$$