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

• ChemBase ID: 83751
• Molecular Formular: C4H4N4O3
• Molecular Mass: 156.09956
• Monoisotopic Mass: 156.02834001
• SMILES: [nH]1c(c(c(=O)[nH]c1=O)N=O)N
• Canonical SMILES: O=Nc1c(N)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C4H4N4O3/c5-2-1(8-11)3(9)7-4(10)6-2/h(H4,5,6,7,9,10)
• InChIKey: DKPCSXFEWFSECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-nitroso-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 4-AMINO-2,6-DIHYDROXY-5-NITROSOPYRIMIDINE; 6-amino-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• CAS Number: 5442-24-0
• MDL Number: MFCD00014594
• PubChem SID: 162070868
• PubChem CID: 79510

CALCULATED PROPERTIES

• Acid pKa: 9.075834
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.656053
• LogD (pH = 7.4): -1.6648924
• Log P: -1.6559309
• Molar Refractivity: 42.451 cm^3
• Polarizability: 12.071472 Å^3
• Polar Surface Area: 113.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210497

MP Biomedicals Rare Chemical collection