Mrv0541 02241203472D          

 20 21  0  0  0  0            999 V2000
    7.4196  -10.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161  -11.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1377  -10.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7050  -10.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1309  -12.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7050  -12.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8523  -10.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869  -10.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7050   -9.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489  -11.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273  -12.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869  -11.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567  -10.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5533  -12.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721  -12.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2714  -10.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567   -9.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9860  -10.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2714  -11.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7007  -10.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012144

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC2=C(NC(C(O)C(O)CO)C(O)N2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O6/c10-9-12-6-4(7(18)13-9)11-3(8(19)14(6)20)5(17)2(16)1-15/h2-3,5,8,11,15-17,19-20H,1H2,(H3,10,12,13,18)

> <INCHI_KEY>
KQZRTOGFDRQBSR-UHFFFAOYSA-N

> <FORMULA>
C9H15N5O6

> <MOLECULAR_WEIGHT>
289.2453

> <EXACT_MASS>
289.102233237

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
26.0171115149407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7,8-dihydroxy-6-(1,2,3-trihydroxypropyl)-3,4,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-4.114108104333333

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.216825895819433

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.06283984475122

> <JCHEM_PKA_STRONGEST_BASIC>
3.6849949475295563

> <JCHEM_POLAR_SURFACE_AREA>
183.89999999999998

> <JCHEM_REFRACTIVITY>
72.9716

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-7,8-dihydroxy-6-(1,2,3-trihydroxypropyl)-3,5,6,7-tetrahydropteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012144

> <GENERIC_NAME>
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin

$$$$