[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(carbamimidoylsulfanyl)oxan-2-yl]methyl acetate hydrobromide

• ChemBase ID: 178214
• Molecular Formular: C15H23BrN2O9S
• Molecular Mass: 487.32012
• Monoisotopic Mass: 486.03076333
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)SC(=N)N)OC(=O)C)OC(=O)C)OC(=O)C.Br
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](SC(=N)N)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C.Br
• InChI: InChI=1S/C15H22N2O9S.BrH/c1-6(18)22-5-10-11(23-7(2)19)12(24-8(3)20)13(25-9(4)21)14(26-10)27-15(16)17;/h10-14H,5H2,1-4H3,(H3,16,17);1H/t10-,11-,12+,13-,14+;/m1./s1
• InChIKey: QNVDHERXTIAGPT-SXQUUHMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(carbamimidoylsulfanyl)oxan-2-yl]methyl acetate hydrobromide
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(carbamimidoylsulfanyl)oxan-2-yl]methyl acetate hydrobromide
• Synonyms: 2,3,4,6-Tetraacetate-1-thio-1-carbamimidate-β-D-glucopyranose Hydrobromide; S-(2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl)isothiourea Hydrobromide; NSC 409734; 2-(2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl)thiopseudo Urea Hydrobromide

Database IDs

• CAS Number: 40591-65-9
• PubChem SID: 164234124
• PubChem CID: 11598290

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.0372915
• LogD (pH = 7.4): -2.89216
• Log P: -0.6240389
• Molar Refractivity: 99.4884 cm^3
• Polarizability: 36.687443 Å^3
• Polar Surface Area: 164.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 205-216°C