Mrv0541 02231219282D          

 18 19  0  0  0  0            999 V2000
   15.8234  -15.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1088  -15.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3949  -15.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1088  -16.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3949  -17.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8234  -17.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8234  -17.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5380  -18.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -17.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9672  -18.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6811  -17.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3957  -18.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6811  -17.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9672  -16.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9672  -15.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -17.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5380  -16.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -16.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002281

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2(O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)

> <INCHI_KEY>
KJKIEFUPAPPGBC-UHFFFAOYSA-N

> <FORMULA>
C9H15N5O4

> <MOLECULAR_WEIGHT>
257.2465

> <EXACT_MASS>
257.112403993

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
24.19545391058562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(1,2-dihydroxypropyl)-4a-hydroxy-4,4a,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.1342584666666666

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.535566106319187

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.809391499795796

> <JCHEM_PKA_STRONGEST_BASIC>
3.8490908013144534

> <JCHEM_POLAR_SURFACE_AREA>
152.55999999999997

> <JCHEM_REFRACTIVITY>
58.5953

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4a-hydroxytetrahydrobiopterin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002281

> <GENERIC_NAME>
4a-Hydroxytetrahydrobiopterin

> <SYNONYMS>
(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin; 2-amino-6-(1,2-dihydroxypropyl)-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one; 2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxy-4(4aH)-Pteridinone; 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-1,5,6,7-tetrahydropteridin-4-one; 4a-Hydroxy-5,6,7,8-tetrahydrobiopterin; 4a-Hydroxytetrahydrobiopterin; 4alpha-Hydroxytetrahydrobiopterin

$$$$