4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidine-5-carbonitrile

• ChemBase ID: 181937
• Molecular Formular: C10H12N4O5
• Molecular Mass: 268.22608
• Monoisotopic Mass: 268.0807695
• SMILES: n1(C2C(C(C(O2)CO)O)O)c(=O)nc(c(c1)C#N)N
• Canonical SMILES: OCC1OC(C(C1O)O)n1cc(C#N)c(nc1=O)N
• InChI: InChI=1S/C10H12N4O5/c11-1-4-2-14(10(18)13-8(4)12)9-7(17)6(16)5(3-15)19-9/h2,5-7,9,15-17H,3H2,(H2,12,13,18)
• InChIKey: MDWFCNXLWFANLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carbonitrile

Database IDs

• PubChem SID: 164237847
• PubChem CID: 3837791

CALCULATED PROPERTIES

• Acid pKa: 12.553195
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.9856586
• LogD (pH = 7.4): -2.9856617
• Log P: -2.9856586
• Molar Refractivity: 59.5984 cm^3
• Polarizability: 23.22669 Å^3
• Polar Surface Area: 152.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds