
  Mrv0541 02231219272D          

 18 19  0  0  0  0            999 V2000
   10.9326   -6.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326   -6.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181   -5.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181   -7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035   -6.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035   -6.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891   -5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747   -6.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891   -7.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748   -6.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7966   -4.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3654   -7.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6470   -5.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3616   -6.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0761   -5.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908   -6.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3650   -6.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6493   -4.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
  1 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000454

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC(=O)C2=C(NCC(=N2)C(O)C(O)CO)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)

> <INCHI_KEY>
YQIFAMYNGGOTFB-UHFFFAOYSA-N

> <FORMULA>
C9H13N5O4

> <MOLECULAR_WEIGHT>
255.2306

> <EXACT_MASS>
255.096753929

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
23.992434693653117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-3.3354137886666666

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.807832111571457

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.973543862470889

> <JCHEM_PKA_STRONGEST_BASIC>
3.2172419713557137

> <JCHEM_POLAR_SURFACE_AREA>
152.55999999999997

> <JCHEM_REFRACTIVITY>
69.657

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(1,2,3-trihydroxypropyl)-7,8-dihydro-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
