Mrv0541 02231217152D          

 23 25  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    4.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    4.7348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    5.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    4.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7798    3.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8348    2.5320    0.0000 O   0  0  0  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03887

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N(C=N2)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O

> <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+/m0/s1

> <INCHI_KEY>
InChIKey=NVOIXARBSSLBAS-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.375102796344805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
347.063084339

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.12

> <JCHEM_LOGP>
-5.272042194618703

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
347.2212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.206882500097262

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8888170561673379

> <JCHEM_PKA_STRONGEST_BASIC>
6.291689656065597

> <JCHEM_POLAR_SURFACE_AREA>
186.07

> <JCHEM_REFRACTIVITY>
75.6887

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03887

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Adenosine Monophosphate

$$$$