Mrv1652305221920112D          

 20 21  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
  4 16  1  1  0  0  0
  6 17  1  6  0  0  0
 18  8  1  0  0  0  0
  4 19  1  1  0  0  0
  6 20  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB005562

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1=NC2=C(NC(=N)N=C2O)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1

> <INCHI_KEY>
BMQYVXCPAOLZOK-XINAWCOVSA-N

> <FORMULA>
C9H11N5O4

> <MOLECULAR_WEIGHT>
253.2147

> <EXACT_MASS>
253.081103865

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.071997437191882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropteridin-4-one

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-2.752333907333333

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.461214090260292

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.985898622053663

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1965078567606993

> <JCHEM_POLAR_SURFACE_AREA>
153.95

> <JCHEM_REFRACTIVITY>
60.1102

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005562

> <GENERIC_NAME>
Erythroneopterin

$$$$