Mrv1909 11151921252D          

 23 25  0  0  0  0            999 V2000
    0.6775    2.5687    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -1.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841    0.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    3.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    2.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    2.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -1.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -3.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -3.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -1.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -0.6949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4158    0.1300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6293   -0.9486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6316    0.3862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3780    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  1  1  0  0  0
  5 18  1  0  0  0  0
  9 23  2  0  0  0  0
 16 10  1  1  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02905

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]1O)N1C=NC2=C1C=NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1

> <INCHI_KEY>
BVZASCINAVSQNO-PULFBKJNSA-N

> <FORMULA>
C10H13N4O8P

> <MOLECULAR_WEIGHT>
348.206

> <EXACT_MASS>
348.047099924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.786206707899858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-3,7-dihydro-2H-purin-7-yl)oxolan-2-yl]methoxy}phosphonic acid

> <JCHEM_LOGP>
-2.3255610532991984

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250422963135338

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2398318465082532

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2408719990571266

> <JCHEM_POLAR_SURFACE_AREA>
175.73000000000002

> <JCHEM_REFRACTIVITY>
73.75380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02905

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02475

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N7-(5'-Phospho-alpha-ribosyl)-2-hydroxypurine

$$$$