Mrv1652309032023502D          

 18 19  0  0  0  0            999 V2000
 9998.572710001.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.425110000.4068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.1408 9999.9922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.854510000.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1408 9999.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.425110001.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1454 9998.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.572710000.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8582 9999.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8582 9999.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5727 9998.7522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.998910000.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2844 9999.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2844 9999.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9989 9998.7522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.7134 9999.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7134 9999.9897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.710710000.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1  8  2  0  0  0  0
 10  7  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17  2  1  0  0  0  0
 11 14  1  0  0  0  0
  8 13  1  0  0  0  0
 17 18  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB004785

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@]1(CNC2=C(N1)C(=O)N=C(N)N2)[C@@H](O)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
FNKQXYHWGSIFBK-RPDRRWSUSA-N

> <FORMULA>
C9H15N5O3

> <MOLECULAR_WEIGHT>
241.2471

> <EXACT_MASS>
241.117489371

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.669405752440387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-2.6621297606666667

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.060370910709416

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.518351905753281

> <JCHEM_PKA_STRONGEST_BASIC>
1.5820637408971272

> <JCHEM_POLAR_SURFACE_AREA>
132.0

> <JCHEM_REFRACTIVITY>
68.43339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrobiopterin

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004785

> <GENERIC_NAME>
Tetrahydrobiopterin

$$$$