Mrv1909 01152019042D          

 28 30  0  0  0  0            999 V2000
    2.9156    2.0695    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    2.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    1.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -2.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    1.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    2.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -1.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -1.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    0.3602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4443    1.0285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0417    1.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8259    1.4389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2645   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
 16  3  1  6  0  0  0
 17  4  1  6  0  0  0
  5 21  1  0  0  0  0
  6 24  2  0  0  0  0
 15 10  1  1  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 20  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  2  0  0  0  0
 14 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04259

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(CN2C)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
ZMWJGXGSWZFZPJ-KQYNXXCUSA-N

> <FORMULA>
C11H18N5O8P

> <MOLECULAR_WEIGHT>
379.2631

> <EXACT_MASS>
379.089299089

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9090436069917802

> <JCHEM_AVERAGE_POLARIZABILITY>
33.79721427306616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-6,7,8,9-tetrahydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-2.8002131004973565

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.276007183080393

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2163301300657268

> <JCHEM_PKA_STRONGEST_BASIC>
4.983896495784869

> <JCHEM_POLAR_SURFACE_AREA>
190.41000000000005

> <JCHEM_REFRACTIVITY>
90.06099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04259

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00313

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Methyl-7,8-dihydroguanosine 5'-(dihydrogen phosphate)

$$$$