Mrv1909 12111919152D          

 33 35  0  0  0  0            999 V2000
    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
    0.2033    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
    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
   -0.5515   -1.9921    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
   -1.9805   -1.9921    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
   -0.5111    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    0.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    2.2470    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9159    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31  1  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 29  1  0  0  0  0
 29  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 32  1  0  0  0  0
 32  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 28  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 17  1  0  0  0  0
 17 16  2  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 15  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  32   1
M  END
> <DATABASE_ID>
DB02716

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
DKVRNHPCAOHRSI-KQYNXXCUSA-O

> <FORMULA>
C11H19N5O14P3

> <MOLECULAR_WEIGHT>
538.2149

> <EXACT_MASS>
538.014134877

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.43375588080061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-8.096448772320933

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.533685531020649

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9952278545088048

> <JCHEM_PKA_STRONGEST_BASIC>
0.21841047949052378

> <JCHEM_POLAR_SURFACE_AREA>
285.79999999999995

> <JCHEM_REFRACTIVITY>
102.43249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02716

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02167

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-methyl-guanosine-5'-triphosphate

> <SYNONYMS>
7-methyl-GTP(1+); 7-methylguanosine 5'-(tetrahydrogen triphosphate)

$$$$