[(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate

C13H26O12S2 — CID 177469576

About [(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate

[(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate (PubChem CID 177469576) has the molecular formula C13H26O12S2 and a molecular weight of 438.47 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate
• PubChem CID: 177469576
• Molecular Formula: C13H26O12S2
• Molecular Weight: 438.47 g/mol
• Exact Mass: 438.09
• IUPAC Name: [(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate
• SMILES: O=S(=O)([O-])O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)CC1([SH2+])C[C@@H](O)[C@H](O)[C@H]1CO
• InChI: InChI=1S/C13H26O12S2/c14-3-5-9(19)6(16)1-13(5,26)2-7(17)12(25-27(22,23)24)11(21)10(20)8(18)4-15/h5-12,14-21,26H,1-4H2,(H,22,23,24)/t5-,6-,7-,8+,9-,10+,11-,12-,13?/m1/s1
• InChIKey: ZHAKBOIWFQOUPA-TUQPBIRGSA-N
• XLogP: -5.86
• TPSA: 228.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	438.47
LogP ≤ 5	-5.86
H-Bond Donors ≤ 5	8
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 [(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate?

The IUPAC name of [(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate (CID 177469576) is [(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate.

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

The canonical SMILES for [(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate is O=S(=O)([O-])O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)CC1([SH2+])C[C@@H](O)[C@H](O)[C@H]1CO.

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

The InChIKey is ZHAKBOIWFQOUPA-TUQPBIRGSA-N. The full InChI is InChI=1S/C13H26O12S2/c14-3-5-9(19)6(16)1-13(5,26)2-7(17)12(25-27(22,23)24)11(21)10(20)8(18)4-15/h5-12,14-21,26H,1-4H2,(H,22,23,24)/t5-,6-,7-,8+,9-,10+,11-,12-,13?/m1/s1.

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

[(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate has a molecular weight of 438.47 g/mol, XLogP of -5.86, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate is sourced from PubChem (CID 177469576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).