diaminopyrimidine-4,5-diol

• ChemBase ID: 127170
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: Oc1c(O)c(N)nc(N)n1
• Canonical SMILES: Nc1nc(N)c(c(n1)O)O
• InChI: InChI=1S/C4H6N4O2/c5-2-1(9)3(10)8-4(6)7-2/h9H,(H5,5,6,7,8,10)
• InChIKey: ZMWZGZSARWJATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diaminopyrimidine-4,5-diol
• IUPAC Traditional name: divicine
• Synonyms: 2,6-diamino-4,5-pyrimidinediol; 2,6-diamine-5-hydroxy-4(3H)-pyrimidinone; 2,4-diamino-5,6-dihydroxypyrimidine; Divicine

Database IDs

• CAS Number: 32267-39-3
• PubChem SID: 162221492
• PubChem CID: 3741354; 91606
• Chemspider ID: 2971290
• Wikipedia Title: Divicine

CALCULATED PROPERTIES

• Acid pKa: 10.751514
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.35365325
• LogD (pH = 7.4): -0.34781498
• Log P: -0.347546
• Molar Refractivity: 36.6579 cm^3
• Polarizability: 12.201909 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in 10% KOH in water
• Apperance: Brownish needles