Mrv0541 05031423362D          

 27 29  0  0  1  0            999 V2000
    1.1387    5.0945    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    4.3099    0.0000 C   0  0  2  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
    0.0992    4.0549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992    3.2299    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    2.9750    0.0000 C   0  0  1  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    0.8555    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
   -0.5683    4.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    2.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    6.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    5.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    6.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    5.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    3.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    6.0507    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    4.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    4.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359    3.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    2.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 10 15  1  6  0  0  0
  6 16  1  6  0  0  0
  7 17  1  6  0  0  0
 21  1  1  0  0  0  0
 22  4  1  0  0  0  0
 22 10  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
  4 24  1  6  0  0  0
  6 25  1  1  0  0  0
  7 26  1  1  0  0  0
 10 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03887

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@]([H])(N2C=NC3=NC=NC(N)=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1

> <INCHI_KEY>
NVOIXARBSSLBAS-CRKDRTNXSA-N

> <FORMULA>
C10H14N5O7P

> <MOLECULAR_WEIGHT>
347.2212

> <EXACT_MASS>
347.063084339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9151331345339282

> <JCHEM_AVERAGE_POLARIZABILITY>
29.54140418064901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.12

> <JCHEM_LOGP>
-4.446843855879967

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.258439566399982

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2227117087891528

> <JCHEM_PKA_STRONGEST_BASIC>
3.5391043822709687

> <JCHEM_POLAR_SURFACE_AREA>
186.06999999999996

> <JCHEM_REFRACTIVITY>
75.68869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03887

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00383

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Adenosine Monophosphate

$$$$