Mrv0541 02231217532D          

 26 29  0  0  1  0            999 V2000
    5.5251   -1.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -2.5673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -1.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -1.4724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    0.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8337    1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    1.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0637    2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    1.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8878    1.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    1.0596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1978    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    1.7741    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    2.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247    1.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    2.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    0.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    0.6471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 12  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 19 25  1  0  0  0  0
 26 25  1  1  0  0  0
 12 26  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04754

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@H]2O[C@@H](CP(O)(O)=O)O[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N5O8P/c13-12-15-9-6(10(19)16-12)14-3-17(9)11-8-7(4(1-18)23-11)24-5(25-8)2-26(20,21)22/h3-5,7-8,11,18H,1-2H2,(H2,20,21,22)(H3,13,15,16,19)/t4-,5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
HYAPEMYRVFIHDJ-QWEIRQIHSA-N

> <FORMULA>
C12H16N5O8P

> <MOLECULAR_WEIGHT>
389.2579

> <EXACT_MASS>
389.073649025

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1069009823204907

> <JCHEM_AVERAGE_POLARIZABILITY>
33.726685043728395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-6-(hydroxymethyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methyl}phosphonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-2.8540579659396865

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.222599919864615

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6940908679872189

> <JCHEM_PKA_STRONGEST_BASIC>
2.855609568050871

> <JCHEM_POLAR_SURFACE_AREA>
190.74999999999997

> <JCHEM_REFRACTIVITY>
81.79150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE

$$$$