[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate

C11H21NO10S2 — CID 172917457

About [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate

[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate (PubChem CID 172917457) has the molecular formula C11H21NO10S2 and a molecular weight of 391.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate
• PubChem CID: 172917457
• Molecular Formula: C11H21NO10S2
• Molecular Weight: 391.42 g/mol
• Exact Mass: 391.06
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate
• SMILES: CC[C@@H](CO)/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/C11H21NO10S2/c1-2-5(3-13)10(12-22-24(18,19)20)23-11-9(17)8(16)7(15)6(4-14)21-11/h5-9,11,13-17H,2-4H2,1H3,(H,18,19,20)/b12-10-/t5-,6-,7-,8-,9+,11+/m0/s1
• InChIKey: MHOJGJYNQDZGAQ-DKEQSOKSSA-N
• XLogP: -2.33
• TPSA: 186.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	391.42
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate (CID 172917457) is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate is CC[C@@H](CO)/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,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate?

The InChIKey is MHOJGJYNQDZGAQ-DKEQSOKSSA-N. The full InChI is InChI=1S/C11H21NO10S2/c1-2-5(3-13)10(12-22-24(18,19)20)23-11-9(17)8(16)7(15)6(4-14)21-11/h5-9,11,13-17H,2-4H2,1H3,(H,18,19,20)/b12-10-/t5-,6-,7-,8-,9+,11+/m0/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate has a molecular weight of 391.42 g/mol, XLogP of -2.33, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate is sourced from PubChem (CID 172917457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).