Mrv1652305221919592D          

 22 23  0  0  0  0            999 V2000
   -1.5056    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    3.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    3.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    4.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    4.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879    0.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    1.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -0.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    1.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    0.5543    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  2  2  0  0  0  0
 12  4  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 20  1  1  0  0  0  0
 21  3  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001213

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=C(N=CN1C1OC(COP(O)(O)=O)C(O)C1O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)

> <INCHI_KEY>
NOTGFIUVDGNKRI-UHFFFAOYSA-N

> <FORMULA>
C9H15N4O8P

> <MOLECULAR_WEIGHT>
338.2112

> <EXACT_MASS>
338.062749988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.92912715523955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazole-4-carboximidic acid

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-4.697606410580134

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.595061710832443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2241311496964489

> <JCHEM_PKA_STRONGEST_BASIC>
6.322411117073653

> <JCHEM_POLAR_SURFACE_AREA>
204.36999999999995

> <JCHEM_REFRACTIVITY>
80.0787

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazole-4-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001213

> <GENERIC_NAME>
Acadesine 5'-monophosphate

$$$$