Mrv0541 02241214262D          

 14 15  0  0  0  0            999 V2000
   -1.4433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.8242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -2.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    2.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    1.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027480

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1=CNC2=NC(=O)NC(=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N4O3/c12-2-3-1-8-5-4(9-3)6(13)11-7(14)10-5/h1,12H,2H2,(H2,8,10,11,13,14)

> <INCHI_KEY>
SQXCACKAQINDFU-UHFFFAOYSA-N

> <FORMULA>
C7H6N4O3

> <MOLECULAR_WEIGHT>
194.1475

> <EXACT_MASS>
194.043990078

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.02402394971444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(hydroxymethyl)-2,3,4,8-tetrahydropteridine-2,4-dione

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-1.673049928

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.220228636213099

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.81256333311741

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0208675792163744

> <JCHEM_POLAR_SURFACE_AREA>
103.14999999999999

> <JCHEM_REFRACTIVITY>
45.250600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-3,8-dihydropteridine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione

> <CAS>
10129-99-4

$$$$