[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate

C12H21NO9S2 — CID 172981294

About [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate

[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate (PubChem CID 172981294) has the molecular formula C12H21NO9S2 and a molecular weight of 387.43 g/mol. Its IUPAC name is [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate.

Molecular Properties

• Compound Name: [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate
• PubChem CID: 172981294
• Molecular Formula: C12H21NO9S2
• Molecular Weight: 387.43 g/mol
• Exact Mass: 387.07
• IUPAC Name: [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate
• SMILES: C=C[C@@H](O)C/C(=N\OS(=C)(=O)O)S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C12H21NO9S2/c1-3-6(15)4-8(13-22-24(2,19)20)23-12-11(18)10(17)9(16)7(5-14)21-12/h3,6-7,9-12,14-18H,1-2,4-5H2,(H,19,20)/b13-8+/t6-,7?,9-,10+,11?,12+/m1/s1
• InChIKey: NCBIZRRZPMXKCG-BSSZPNDYSA-N
• XLogP: -2.11
• TPSA: 169.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.43
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate?

The IUPAC name of [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate (CID 172981294) is [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate.

What is the SMILES notation for [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate?

The canonical SMILES for [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate is C=C[C@@H](O)C/C(=N\OS(=C)(=O)O)S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate?

The InChIKey is NCBIZRRZPMXKCG-BSSZPNDYSA-N. The full InChI is InChI=1S/C12H21NO9S2/c1-3-6(15)4-8(13-22-24(2,19)20)23-12-11(18)10(17)9(16)7(5-14)21-12/h3,6-7,9-12,14-18H,1-2,4-5H2,(H,19,20)/b13-8+/t6-,7?,9-,10+,11?,12+/m1/s1.

What are the key properties of [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate?

[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate has a molecular weight of 387.43 g/mol, XLogP of -2.11, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate is sourced from PubChem (CID 172981294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).