6-amino-1-(furan-2-ylmethyl)-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 124810
• Molecular Formular: C9H8N4O4
• Molecular Mass: 236.18422
• Monoisotopic Mass: 236.05455476
• SMILES: n1(c(c(c(=O)[nH]c1=O)N=O)N)Cc1occc1
• Canonical SMILES: O=Nc1c(=O)[nH]c(=O)n(c1N)Cc1ccco1
• InChI: InChI=1S/C9H8N4O4/c10-7-6(12-16)8(14)11-9(15)13(7)4-5-2-1-3-17-5/h1-3H,4,10H2,(H,11,14,15)
• InChIKey: XZYLRJDYHDOADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(furan-2-ylmethyl)-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-(furan-2-ylmethyl)-5-nitroso-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-(furan-2-ylmethyl)-5-nitrosopyrimidine-2,4(1H,3H)-dione

Database IDs

• PubChem SID: 162219163
• PubChem CID: 4274497

CALCULATED PROPERTIES

• Acid pKa: 9.082473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6476536
• LogD (pH = 7.4): -0.656362
• Log P: -0.6475351
• Molar Refractivity: 64.3512 cm^3
• Polarizability: 20.286665 Å^3
• Polar Surface Area: 118.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true