1-(2-amino-4-hydroxypteridin-6-yl)propane-1,2,3-triol

• ChemBase ID: 103932
• Molecular Formular: C9H11N5O4
• Molecular Mass: 253.21474
• Monoisotopic Mass: 253.08110386
• SMILES: Nc1nc(O)c2nc(cnc2n1)C(O)C(O)CO
• Canonical SMILES: OCC(C(c1cnc2c(n1)c(O)nc(n2)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)
• InChIKey: BMQYVXCPAOLZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-hydroxypteridin-6-yl)propane-1,2,3-triol
• IUPAC Traditional name: 1-(2-amino-4-hydroxypteridin-6-yl)propane-1,2,3-triol
• Synonyms: D (+)-6-(erythro-1,2,3-Trihydroxypropyl) pterin]; NEOPTERIN

Database IDs

• CAS Number: 2009-64-5
• EC Number: 217-924-7
• PubChem SID: 162090970
• PubChem CID: 4455

CALCULATED PROPERTIES

• Acid pKa: 10.362922
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.9534488
• LogD (pH = 7.4): -1.9530618
• Log P: -1.9530337
• Molar Refractivity: 60.9221 cm^3
• Polarizability: 22.918821 Å^3
• Polar Surface Area: 158.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C