6-amino-5-(2,2-diethoxyethyl)pyrimidine-2,4-diol

• ChemBase ID: 167745
• Molecular Formular: C10H17N3O4
• Molecular Mass: 243.25968
• Monoisotopic Mass: 243.12190604
• SMILES: c1(nc(nc(c1CC(OCC)OCC)N)O)O
• Canonical SMILES: CCOC(Cc1c(N)nc(nc1O)O)OCC
• InChI: InChI=1S/C10H17N3O4/c1-3-16-7(17-4-2)5-6-8(11)12-10(15)13-9(6)14/h7H,3-5H2,1-2H3,(H4,11,12,13,14,15)
• InChIKey: YRCQGZFVHRTXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(2,2-diethoxyethyl)pyrimidine-2,4-diol
• IUPAC Traditional name: 6-amino-5-(2,2-diethoxyethyl)pyrimidine-2,4-diol
• Synonyms: 6-Amino-5-(2,2-diethoxyethyl)-2,4(1H,3H)-pyrimidinedione; 4-Amino-2,6-dihydroxy-5-pyrimidineacetaldehyde Diethyl Acetal; 6-Amino-5-(2,2-diethoxyethyl)pyrimidine-2,4-diol; 2,4-Dihydroxy-6-amino-5-diethoxyethylpyrimidine

Database IDs

• CAS Number: 102879-75-4
• PubChem SID: 162261878
• PubChem CID: 29978733

CALCULATED PROPERTIES

• Acid pKa: 12.454049
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.4096322
• LogD (pH = 7.4): 1.409631
• Log P: 1.4096348
• Molar Refractivity: 63.6683 cm^3
• Polarizability: 23.368217 Å^3
• Polar Surface Area: 110.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Pink to Brown Solid