2-Acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide

Base Information

• Chemical Name: 2-Acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
• CAS No.: 214193-25-6
• Molecular Formula: C13H23N3O8S
• Molecular Weight: 381.40
• DSSTox Substance ID: DTXSID50439104
• Nikkaji Number: J1.599.343J
• Mol file: 214193-25-6.mol

Synonyms:214193-25-6;2-Acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide;188849-81-2;SCHEMBL3133095;DTXSID50439104;QNMMQEFPNFRVFP-HCTIOZQGSA-N;N-(|A-D-Glucopyranosyl)-N2-acetyl-S-nitroso-D,L-penicillamide;J-012173;N-(?-D-Glucopyranosyl)-N2-acetyl-S-nitroso-D,L-penicillamide;N-(beta-D-Glucopyranosyl)-N²-acetyl-S-nitroso-D,L-penicillaminamide;N-(beta-D-Glucopyranosyl)-2-(acetylamino)-3-methyl-3-(nitrosothio)butanamide

Chemical Property of 2-Acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide

Chemical Property:

• PKA: 11.66±0.70(Predicted)
• Solubility.: Methanol, Water
• XLogP3: -2.6
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 381.12058587
• Heavy Atom Count: 25
• Complexity: 506

Purity/Quality:

N-(β-D-Glucopyranosyl)-N2-acetyl-S-nitroso-D,L-penicillamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)NC(C(=O)NC1C(C(C(C(O1)CO)O)O)O)C(C)(C)SN=O
• Isomeric SMILES: CC(=O)NC(C(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(C)(C)SN=O
• Uses: N-(β-D-Glucopyranosyl)-N2-acetyl-S-nitroso-D,L-penicillamide is a highly soluble nitric oxide donor, which is relatively stable at high pH (pH 8-9).