Mrv0541 02231219072D          

 19 20  0  0  0  0            999 V2000
   -0.7150    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.7392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -0.9110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -1.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -0.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -0.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.4985    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  2  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  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001410

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)C(=O)C1=NC2=C(N=C(N)NC2=O)N(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N5O5/c1-2(15)5(16)3-8(18)14(19)6-4(11-3)7(17)13-9(10)12-6/h8,18-19H,1H3,(H3,10,12,13,17)

> <INCHI_KEY>
QBHQZPRDJMYEDG-UHFFFAOYSA-N

> <FORMULA>
C9H9N5O5

> <MOLECULAR_WEIGHT>
267.1983

> <EXACT_MASS>
267.060368423

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
23.40354548297836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-amino-7,8-dihydroxy-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)propane-1,2-dione

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.1608298633333332

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.57651273516727

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.766025767358233

> <JCHEM_PKA_STRONGEST_BASIC>
2.2642758924402

> <JCHEM_POLAR_SURFACE_AREA>
157.68

> <JCHEM_REFRACTIVITY>
69.80969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)propane-1,2-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001410

> <GENERIC_NAME>
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine

> <SYNONYMS>
2-amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine

$$$$