[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate

C14H27NO10S3 — CID 172930726

About [(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate

[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate (PubChem CID 172930726) has the molecular formula C14H27NO10S3 and a molecular weight of 465.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate
• PubChem CID: 172930726
• Molecular Formula: C14H27NO10S3
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.08
• IUPAC Name: [(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate
• SMILES: CSCCC[C@@H](O)CC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C14H27NO10S3/c1-26-6-2-3-8(17)4-5-10(15-25-28(21,22)23)27-14-13(20)12(19)11(18)9(7-16)24-14/h8-9,11-14,16-20H,2-7H2,1H3,(H,21,22,23)/b15-10-/t8-,9-,11+,12-,13-,14-/m1/s1
• InChIKey: HIJXEWKOXQGKSZ-NIDCTLQXSA-N
• XLogP: -1.06
• TPSA: 186.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate?

The IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate (CID 172930726) is [(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate is CSCCC[C@@H](O)CC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate?

The InChIKey is HIJXEWKOXQGKSZ-NIDCTLQXSA-N. The full InChI is InChI=1S/C14H27NO10S3/c1-26-6-2-3-8(17)4-5-10(15-25-28(21,22)23)27-14-13(20)12(19)11(18)9(7-16)24-14/h8-9,11-14,16-20H,2-7H2,1H3,(H,21,22,23)/b15-10-/t8-,9-,11+,12-,13-,14-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate?

[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate has a molecular weight of 465.57 g/mol, XLogP of -1.06, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate is sourced from PubChem (CID 172930726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).