[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate

C13H26O12S2 — CID 140586888

About [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate

[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate (PubChem CID 140586888) has the molecular formula C13H26O12S2 and a molecular weight of 438.47 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate
• PubChem CID: 140586888
• Molecular Formula: C13H26O12S2
• Molecular Weight: 438.47 g/mol
• Exact Mass: 438.09
• IUPAC Name: [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate
• SMILES: CO[C@H](C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@@H](O)CO
• InChI: InChI=1S/C13H26O12S2/c1-24-8(5-26-4-7(17)10(18)9(26)3-15)13(25-27(21,22)23)12(20)11(19)6(16)2-14/h6-20H,2-5H2,1H3/t6-,7+,8+,9+,10-,11+,12+,13+,26?/m0/s1
• InChIKey: BVJOLIQULVYGNZ-RVJLPMBWSA-N
• XLogP: -5.36
• TPSA: 217.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	438.47
LogP ≤ 5	-5.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate?

The IUPAC name of [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate (CID 140586888) is [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate is CO[C@H](C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@@H](O)CO.

What is the InChIKey of [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate?

The InChIKey is BVJOLIQULVYGNZ-RVJLPMBWSA-N. The full InChI is InChI=1S/C13H26O12S2/c1-24-8(5-26-4-7(17)10(18)9(26)3-15)13(25-27(21,22)23)12(20)11(19)6(16)2-14/h6-20H,2-5H2,1H3/t6-,7+,8+,9+,10-,11+,12+,13+,26?/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate?

[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate has a molecular weight of 438.47 g/mol, XLogP of -5.36, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate is sourced from PubChem (CID 140586888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).