6-amino-5-nitroso-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one amine

• ChemBase ID: 107071
• Molecular Formular: C4H7N5O2S
• Molecular Mass: 189.19568
• Monoisotopic Mass: 189.03204549
• SMILES: N.Nc1c(N=O)c(=O)[nH]c(=S)[nH]1
• Canonical SMILES: O=Nc1c(N)[nH]c(=S)[nH]c1=O.N
• InChI: InChI=1S/C4H4N4O2S.H3N/c5-2-1(8-10)3(9)7-4(11)6-2;/h(H4,5,6,7,9,11);1H3
• InChIKey: CABNQNSAWNPRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-nitroso-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one amine
• IUPAC Traditional name: 6-amino-5-nitroso-2-sulfanylidene-1,3-dihydropyrimidin-4-one amine
• Synonyms: 4-AMINO-6-HYDROXY-2-MERCAPTO-5-NITROSO-PYRIMIDINE,AMMONIUM SALT

Database IDs

• CAS Number: 5451-33-2
• PubChem SID: 162094266
• PubChem CID: 3005859

CALCULATED PROPERTIES

• Acid pKa: 7.433585
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7710593
• LogD (pH = 7.4): -1.0460695
• Log P: -0.7660613
• Molar Refractivity: 50.4419 cm^3
• Polarizability: 15.221744 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202441

MP Biomedicals Rare Chemical collection