Mrv0541 02231219222D          

 18 19  0  0  1  0            999 V2000
   27.9585   -5.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3843   -4.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2361   -3.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3269   -3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8979   -5.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7789   -5.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3269   -5.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7789   -4.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6125   -4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9554   -4.6731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.6682   -4.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5264   -5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2393   -4.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5264   -4.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6125   -5.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0414   -5.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3269   -4.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0414   -4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002109

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC(=O)C2=C(NCC(=N2)C(=O)[C@@H](O)CO)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,15-16H,1-2H2,(H4,10,11,13,14,18)/t4-/m0/s1

> <INCHI_KEY>
QHNIUIKIRXYAAW-BYPYZUCNSA-N

> <FORMULA>
C9H11N5O4

> <MOLECULAR_WEIGHT>
253.2147

> <EXACT_MASS>
253.081103865

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
23.16680369041368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(2S)-2,3-dihydroxypropanoyl]-1,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-2.415859179

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.52520321896288

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.929322658250758

> <JCHEM_PKA_STRONGEST_BASIC>
3.159787805268529

> <JCHEM_POLAR_SURFACE_AREA>
149.39999999999998

> <JCHEM_REFRACTIVITY>
69.0405

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[(2S)-2,3-dihydroxypropanoyl]-7,8-dihydro-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002109

> <GENERIC_NAME>
Hydroxysepiapterin

> <SYNONYMS>
3'-Hydroxysepiapterin

$$$$