Mrv1909 02132017452D          

 31 33  0  0  0  0            999 V2000
    0.2034    3.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    2.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    1.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    0.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    2.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    0.1273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4724   -0.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.2075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7419   -0.9525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4094   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4094    0.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -2.4046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -1.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -2.4046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -1.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -2.4046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -1.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.9921    0.0000 C   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
  2  7  1  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
  6 10  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
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 20  1  0  0  0  0
 20 19  2  0  0  0  0
 20 31  1  0  0  0  0
 20 21  1  0  0  0  0
 31 23  1  0  0  0  0
 23 22  2  0  0  0  0
 23 30  1  0  0  0  0
 23 24  1  0  0  0  0
 30 27  1  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02596

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
CAWZRIXWFRFUQB-IOSLPCCCSA-N

> <FORMULA>
C11H18N5O12P3

> <MOLECULAR_WEIGHT>
505.2082

> <EXACT_MASS>
505.016480601

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.322026451988965

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93689467629637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-6.180237392974632

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.028796689000377

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9690634070546729

> <JCHEM_PKA_STRONGEST_BASIC>
4.928897187124124

> <JCHEM_POLAR_SURFACE_AREA>
269.9

> <JCHEM_REFRACTIVITY>
98.16799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-3-phenyllactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02596

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00539

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha,beta-Methyleneadenosine 5'-triphosphate

> <SYNONYMS>
adenosine 5'-[alpha,beta-methylene]triphosphate; adenosine 5'-[α,β-methylene]triphosphate; alpha,beta-MeATP; alpha,beta-Methylene ATP

$$$$