(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate

C13H28O9S2 — CID 162656201

IUPAC(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate
SMILESCCC[C@@H](O)[C@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.CS(=O)(=O)[O-]
InChIInChI=1S/C12H25O6S.CH4O3S/c1-2-3-7(14)11(17)8(15)5-19-6-9(16)12(18)10(19)4-13;1-5(2,3)4/h7-18H,2-6H2,1H3;1H3,(H,2,3,4)/q+1;/p-1/t7-,8-,9-,10-,11+,12+,19?;/m1./s1
InChIKeyUPOIPHOFYCMWIB-OVGMNBLTSA-M
MW392.49 g/mol
LogP-3.25
Rot. Bonds7

About (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate

(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate (PubChem CID 162656201) has the molecular formula C13H28O9S2 and a molecular weight of 392.49 g/mol. Its IUPAC name is (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate.

Molecular Properties

Compound Name(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate
PubChem CID162656201
Molecular FormulaC13H28O9S2
Molecular Weight392.49 g/mol
Exact Mass392.12
IUPAC Name(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate
SMILESCCC[C@@H](O)[C@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.CS(=O)(=O)[O-]
InChIInChI=1S/C12H25O6S.CH4O3S/c1-2-3-7(14)11(17)8(15)5-19-6-9(16)12(18)10(19)4-13;1-5(2,3)4/h7-18H,2-6H2,1H3;1H3,(H,2,3,4)/q+1;/p-1/t7-,8-,9-,10-,11+,12+,19?;/m1./s1
InChIKeyUPOIPHOFYCMWIB-OVGMNBLTSA-M
XLogP-3.25
TPSA178.58 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.49
LogP ≤ 5-3.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate?
The IUPAC name of (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate (CID 162656201) is (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate.
What is the SMILES notation for (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate?
The canonical SMILES for (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate is CCC[C@@H](O)[C@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.CS(=O)(=O)[O-].
What is the InChIKey of (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate?
The InChIKey is UPOIPHOFYCMWIB-OVGMNBLTSA-M. The full InChI is InChI=1S/C12H25O6S.CH4O3S/c1-2-3-7(14)11(17)8(15)5-19-6-9(16)12(18)10(19)4-13;1-5(2,3)4/h7-18H,2-6H2,1H3;1H3,(H,2,3,4)/q+1;/p-1/t7-,8-,9-,10-,11+,12+,19?;/m1./s1.
What are the key properties of (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate?
(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate has a molecular weight of 392.49 g/mol, XLogP of -3.25, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate is sourced from PubChem (CID 162656201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).