1-(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione

• ChemBase ID: 127199
• Molecular Formular: C9H11N5O3
• Molecular Mass: 237.21534
• Monoisotopic Mass: 237.08618924
• SMILES: CC(=O)C(=O)C1CNc2c(N1)c(=O)nc(N)[nH]2
• Canonical SMILES: CC(=O)C(=O)C1CNc2c(N1)c(=O)nc([nH]2)N
• InChI: InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)
• InChIKey: WBJZXBUVECZHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione
• IUPAC Systematic name: 1-(2-Amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione
• IUPAC Traditional name: dyspropterin
• Synonyms: Dyspropterin

Database IDs

• CAS Number: 89687-39-8
• PubChem SID: 162221521
• PubChem CID: 128973; 644062
• CHEBI ID: 17804
• Chemspider ID: 559118
• KEGG ID: C03684
• MeSH Name: Dyspropterin
• Wikipedia Title: Dyspropterin

CALCULATED PROPERTIES

• Acid pKa: 9.986874
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.5108596
• LogD (pH = 7.4): -1.5103166
• Log P: -1.5092502
• Molar Refractivity: 66.8166 cm^3
• Polarizability: 21.296183 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true