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

• ChemBase ID: 2291
• Molecular Formular: C9H13N5O3
• Molecular Mass: 239.23122
• Monoisotopic Mass: 239.1018393
• SMILES: C[C@@H](O)[C@H](O)[C@H]1CNC2=NC(=NC(=O)C2=N1)N
• Canonical SMILES: NC1=NC(=O)C2=N[C@H](CNC2=N1)[C@H]([C@H](O)C)O
• InChI: InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6+/m1/s1
• InChIKey: ZHQJVZLJDXWFFX-KODRXGBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-4,6,7,8-tetrahydropteridin-4-one
• IUPAC Traditional name: (6R)-2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-7,8-dihydro-6H-pteridin-4-one
• Synonyms: Quinonoid 7,8-Tetrahydrobiopterin

Database IDs

• CAS Number: 79647-29-3
• PubChem SID: 160965744; 46506636
• PubChem CID: 46936425

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.295343
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.1184156
• LogD (pH = 7.4): -2.1144323
• Log P: -2.1143808
• Molar Refractivity: 57.0332 cm^3
• Polarizability: 21.801727 Å^3
• Polar Surface Area: 132.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.42
• LOG S: -2.23
• Solubility (Water): 1.42e+00 g/l

DETAILS

DrugBank - DB02562

Drug information: experimental