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

• ChemBase ID: 120351
• Molecular Formular: C6H8N4O4
• Molecular Mass: 200.15212
• Monoisotopic Mass: 200.05455476
• SMILES: n1(c(c(c(=O)[nH]c1=O)N=O)N)CCO
• Canonical SMILES: OCCn1c(=O)[nH]c(=O)c(c1N)N=O
• InChI: InChI=1S/C6H8N4O4/c7-4-3(9-14)5(12)8-6(13)10(4)1-2-11/h11H,1-2,7H2,(H,8,12,13)
• InChIKey: LXXIKECRBIRHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214704
• PubChem CID: 2771864

CALCULATED PROPERTIES

• Acid pKa: 9.091041
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1224704
• LogD (pH = 7.4): -2.1310132
• Log P: -2.122357
• Molar Refractivity: 53.64 cm^3
• Polarizability: 16.372286 Å^3
• Polar Surface Area: 125.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true