2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4-dihydropteridin-4-one

• ChemBase ID: 128571
• Molecular Formular: C9H11N5O4
• Molecular Mass: 253.21474
• Monoisotopic Mass: 253.08110386
• SMILES: O=c1nc([nH]c2ncc(nc12)[C@H](O)[C@H](O)CO)N
• Canonical SMILES: OC[C@H]([C@H](c1cnc2c(n1)c(=O)nc([nH]2)N)O)O
• InChI: InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1
• InChIKey: BMQYVXCPAOLZOK-XINAWCOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4-dihydropteridin-4-one
• IUPAC Traditional name: neopterin
• Synonyms: Neopterin

Database IDs

• CAS Number: 2009-64-5
• PubChem SID: 162222878
• PubChem CID: 448839
• Chemspider ID: 395518
• DrugBank ID: DB02385
• MeSH Name: Neopterin
• Wikipedia Title: Neopterin

CALCULATED PROPERTIES

• Acid pKa: 7.5980144
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -2.2380025
• LogD (pH = 7.4): -2.4344335
• Log P: -2.234723
• Molar Refractivity: 59.6768 cm^3
• Polarizability: 22.184307 Å^3
• Polar Surface Area: 153.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true