Mrv0541 05041403442D          

 24 26  0  0  1  0            999 V2000
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -2.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -3.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -2.2201    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -1.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  2  0  0  0  0
 13  5  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
  9 14  1  1  0  0  0
  6 15  1  6  0  0  0
 19  1  1  0  0  0  0
 19  9  1  0  0  0  0
  4 20  1  1  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
  4 22  1  6  0  0  0
  6 23  1  1  0  0  0
  9 24  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02454

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CO[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]1([H])O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1

> <INCHI_KEY>
IJEJRDCFMFEDGL-AFEQZKEHSA-N

> <FORMULA>
C9H12N5O6P

> <MOLECULAR_WEIGHT>
317.1952

> <EXACT_MASS>
317.052519653

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9578594949650099

> <JCHEM_AVERAGE_POLARIZABILITY>
26.553182630996652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-4.249012541927191

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.9126169947545595

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8399091978768283

> <JCHEM_PKA_STRONGEST_BASIC>
3.892519581477422

> <JCHEM_POLAR_SURFACE_AREA>
165.83999999999997

> <JCHEM_REFRACTIVITY>
68.106

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02454

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01386

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate

$$$$