Mrv1652306222023402D          

 13 14  0  0  1  0            999 V2000
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -1.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  1  0  0  0  0
  5 13  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB005046

> <DATABASE_NAME>
CDB

> <SMILES>
OC1=NC2=NC(=O)N=C(O)[C@]2(O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/t5-/m0/s1

> <INCHI_KEY>
LTQYPAVLAYVKTK-YFKPBYRVSA-N

> <FORMULA>
C5H4N4O4

> <MOLECULAR_WEIGHT>
184.111

> <EXACT_MASS>
184.023254625

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.308829455220224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5,6,8-trihydroxy-5,7-dihydro-2H-purin-2-one

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-2.751810728835826

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.619285996648654

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5549374977934782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.14834563168333

> <JCHEM_POLAR_SURFACE_AREA>
126.87

> <JCHEM_REFRACTIVITY>
36.4339

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5,6,8-trihydroxy-7H-purin-2-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005046

> <GENERIC_NAME>
5-Hydroxyisourate

$$$$