Mrv1652306031608262D          

 14 15  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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  0  0  0  0  0  0  0  0  0  0
   -0.0000   -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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044630

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C2N=C(CO)C=NC2=NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1,14H,2H2,(H4,8,9,10,12,13)

> <INCHI_KEY>
CYNARAWTVHQHDI-UHFFFAOYSA-N

> <FORMULA>
C7H8N6O

> <MOLECULAR_WEIGHT>
192.182

> <EXACT_MASS>
192.075958902

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.166892035837243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-amino-2-imino-2,3-dihydropteridin-6-yl)methanol

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-1.8357888583333333

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.46732648998226

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.615765120740503

> <JCHEM_PKA_STRONGEST_BASIC>
-0.42573824241064917

> <JCHEM_POLAR_SURFACE_AREA>
119.21000000000001

> <JCHEM_REFRACTIVITY>
70.00470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-amino-2-imino-3H-pteridin-6-yl)methanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2,4-Diaminopteridin-6-yl)methanol monohydrochloride

> <CAS>
73978-41-3

$$$$