2-amino-7-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropteridin-4-one

• ChemBase ID: 4008
• Molecular Formular: C9H13N5O4
• Molecular Mass: 255.23062
• Monoisotopic Mass: 255.09675392
• SMILES: Nc1nc(=O)c2c([nH]1)N=C(CN2)[C@@H](O)[C@H](O)CO
• Canonical SMILES: Nc1nc(=O)c2c([nH]1)N=C(CN2)[C@H]([C@@H](CO)O)O
• InChI: InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)11-1-3(12-7)6(17)4(16)2-15/h4,6,11,15-17H,1-2H2,(H3,10,13,14,18)/t4-,6-/m1/s1
• InChIKey: AWXJKYFUMOXWCO-INEUFUBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropteridin-4-one
• IUPAC Traditional name: @7,8-dihydroneopterin
• Synonyms: 7,8-Dihydroneopterin

Database IDs

• PubChem SID: 46507616; 160967443
• PubChem CID: 46936972

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246971
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -3.3464246
• LogD (pH = 7.4): -3.3881357
• Log P: -3.3354137
• Molar Refractivity: 69.657 cm^3
• Polarizability: 22.653502 Å^3
• Polar Surface Area: 152.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.12
• LOG S: -2.16
• Solubility (Water): 1.78e+00 g/l

DETAILS

DrugBank - DB04425

Drug information: experimental