4-amino-1-(oxolan-2-yl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 126902
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: C1CCOC1n1ccc(nc1=O)N
• Canonical SMILES: Nc1ccn(c(=O)n1)C1CCCO1
• InChI: InChI=1S/C8H11N3O2/c9-6-3-4-11(8(12)10-6)7-2-1-5-13-7/h3-4,7H,1-2,5H2,(H2,9,10,12)
• InChIKey: CTIVCNGEHALOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(oxolan-2-yl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-amino-1-(oxolan-2-yl)pyrimidin-2-one
• Synonyms: Deoxycytidine triphosphate

Database IDs

• CAS Number: 2056-98-6
• PubChem SID: 162221228
• PubChem CID: 266962; 65091
• Wikipedia Title: Deoxycytidine_triphosphate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.557894
• LogD (pH = 7.4): -0.55789155
• Log P: -0.5578915
• Molar Refractivity: 46.2777 cm^3
• Polarizability: 17.595938 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true