N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfamic acid

• ChemBase ID: 102769
• Molecular Formular: C4H5N3O5S
• Molecular Mass: 207.1646
• Monoisotopic Mass: 206.99499128
• SMILES: OS(=O)(=O)Nc1c[nH]c(=O)[nH]c1=O
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1NS(=O)(=O)O
• InChI: InChI=1S/C4H5N3O5S/c8-3-2(7-13(10,11)12)1-5-4(9)6-3/h1,7H,(H,10,11,12)(H2,5,6,8,9)
• InChIKey: ZZRMMIWUJLCXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfamic acid
• IUPAC Traditional name: N-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)sulfamic acid
• Synonyms: 5-Sulfaminouracil; 2,4-Dihydroxy-5-sulfaminopyrimidine; SULFAMINOURACIL

Database IDs

• CAS Number: 5435-16-5
• MDL Number: MFCD00083080
• PubChem SID: 162089280
• PubChem CID: 227929

CALCULATED PROPERTIES

• Acid pKa: -1.5341839
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.683069
• LogD (pH = 7.4): -4.690134
• Log P: -2.3065894
• Molar Refractivity: 39.8783 cm^3
• Polarizability: 15.9452505 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ~95%

DETAILS

MP Biomedicals - 02102987

Crystalline