triaminopyrimidin-4-ol

• ChemBase ID: 137537
• Molecular Formular: C4H7N5O
• Molecular Mass: 141.13128
• Monoisotopic Mass: 141.06505987
• SMILES: c1(c(nc(nc1O)N)N)N
• Canonical SMILES: Nc1nc(N)c(c(n1)O)N
• InChI: InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)
• InChIKey: SYEYEGBZVSWYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triaminopyrimidin-4-ol
• IUPAC Traditional name: triaminopyrimidin-4-ol
• Synonyms: 6-Hydroxy-2,4,5-triaminopyrimidine sulfate salt; 6-羟基-2,4,5-三氨基嘧啶 硫酸盐

Database IDs

• CAS Number: 1603-02-7
• MDL Number: MFCD00217058
• PubChem SID: 162231799
• PubChem CID: 70488

CALCULATED PROPERTIES

• Acid pKa: 13.426063
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.8763036
• LogD (pH = 7.4): -0.87294996
• Log P: -0.8729066
• Molar Refractivity: 39.3774 cm^3
• Polarizability: 12.682155 Å^3
• Polar Surface Area: 124.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H7N5O · H2SO4