2,4-diamino-6-phenylpteridin-7-ol

• ChemBase ID: 166664
• Molecular Formular: C12H10N6O
• Molecular Mass: 254.2474
• Monoisotopic Mass: 254.09160897
• SMILES: c1(nc(nc2c1nc(c(n2)O)c1ccccc1)N)N
• Canonical SMILES: Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)O
• InChI: InChI=1S/C12H10N6O/c13-9-8-10(18-12(14)16-9)17-11(19)7(15-8)6-4-2-1-3-5-6/h1-5H,(H5,13,14,16,17,18,19)
• InChIKey: USTXKGPQJJRCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diamino-6-phenylpteridin-7-ol
• IUPAC Traditional name: 2,4-diamino-6-phenylpteridin-7-ol
• Synonyms: 2,4-Diamino-6-phenyl-7(1H)-pteridinone; 2,4-Diamino-7-hydroxy-6-phenylpteridine; NSC 33416; Triamterine Impurity C; Triamterene Inpurity C; 2,4-Diamino-6-phenyl-7-pteridinol

Database IDs

• CAS Number: 19152-93-3
• PubChem SID: 162260797
• PubChem CID: 5355356

CALCULATED PROPERTIES

• Acid pKa: 9.787185
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.6398274
• LogD (pH = 7.4): 1.6381805
• Log P: 1.6399322
• Molar Refractivity: 72.4064 cm^3
• Polarizability: 27.434317 Å^3
• Polar Surface Area: 123.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D416575

Triamterine impurity C