2-amino-6-(1,2-dihydroxypropyl)-1,4,7,8-tetrahydropteridin-4-one

• ChemBase ID: 127029
• Molecular Formular: C9H13N5O3
• Molecular Mass: 239.23122
• Monoisotopic Mass: 239.1018393
• SMILES: CC(C(C1=Nc2c(NC1)[nH]c(nc2=O)N)O)O
• Canonical SMILES: CC(C(C1=Nc2c(NC1)[nH]c(nc2=O)N)O)O
• InChI: InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)
• InChIKey: FEMXZDUTFRTWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(1,2-dihydroxypropyl)-1,4,7,8-tetrahydropteridin-4-one
• IUPAC Traditional name: 7,8-dihydrobiopterin
• Synonyms: 7,8-Dihydrobiopterin; Dihydrobiopterin

Database IDs

• CAS Number: 6779-87-9
• PubChem SID: 162221352
• PubChem CID: 252
• Wikipedia Title: Dihydrobiopterin

CALCULATED PROPERTIES

• Acid pKa: 7.9736085
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -2.2900512
• LogD (pH = 7.4): -2.3811498
• Log P: -2.288504
• Molar Refractivity: 68.1133 cm^3
• Polarizability: 21.955072 Å^3
• Polar Surface Area: 132.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true