Mrv0541 02231219272D          

 13 14  0  0  0  0            999 V2000
   25.1027  -11.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6737  -14.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5547  -14.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5547  -12.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1027  -14.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3883  -12.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0151  -12.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3022  -12.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3022  -13.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3883  -13.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8172  -13.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1027  -12.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8172  -12.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002249

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1CNC2=C(N1)C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)

> <INCHI_KEY>
HWOZEJJVUCALGB-UHFFFAOYSA-N

> <FORMULA>
C7H11N5O

> <MOLECULAR_WEIGHT>
181.1951

> <EXACT_MASS>
181.096359999

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.904066431969948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-methyl-1,4,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.4014598766666666

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.022345535239186

> <JCHEM_PKA_STRONGEST_BASIC>
3.724877469196148

> <JCHEM_POLAR_SURFACE_AREA>
91.54

> <JCHEM_REFRACTIVITY>
56.5084

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-methyl-5,6,7,8-tetrahydro-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002249

> <GENERIC_NAME>
6-methyltetrahydropterin

> <SYNONYMS>
2-Amino-5,6,7,8-tetrahydro-6-methyl-4(1H)-pteridinone; 6-Methyl-5,6,7,8-tetrahydrobiopterin; 6-Methyl-5,6,7,8-tetrahydropteridine; 6-Methyltetrahydropteridine; Tyrosine hydroxylase pteridine cofactor

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