[(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate

C10H20O9S2 — CID 140586886

IUPAC[(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate
SMILESCO[C@H](C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@H](CO)OS(=O)(=O)[O-]
InChIInChI=1S/C10H20O9S2/c1-18-8(7(2-11)19-21(15,16)17)5-20-4-6(13)10(14)9(20)3-12/h6-14H,2-5H2,1H3/t6-,7+,8-,9-,10+,20?/m1/s1
InChIKeyVYGRBIODMMNXHB-HJAHRDJHSA-N
MW348.40 g/mol
LogP-3.45
Rot. Bonds8

About [(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate

[(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate (PubChem CID 140586886) has the molecular formula C10H20O9S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate.

Molecular Properties

Compound Name[(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate
PubChem CID140586886
Molecular FormulaC10H20O9S2
Molecular Weight348.40 g/mol
Exact Mass348.05
IUPAC Name[(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate
SMILESCO[C@H](C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@H](CO)OS(=O)(=O)[O-]
InChIInChI=1S/C10H20O9S2/c1-18-8(7(2-11)19-21(15,16)17)5-20-4-6(13)10(14)9(20)3-12/h6-14H,2-5H2,1H3/t6-,7+,8-,9-,10+,20?/m1/s1
InChIKeyVYGRBIODMMNXHB-HJAHRDJHSA-N
XLogP-3.45
TPSA156.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-3.45
H-Bond Donors ≤ 54
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate?
The IUPAC name of [(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate (CID 140586886) is [(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate.
What is the SMILES notation for [(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate?
The canonical SMILES for [(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate is CO[C@H](C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@H](CO)OS(=O)(=O)[O-].
What is the InChIKey of [(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate?
The InChIKey is VYGRBIODMMNXHB-HJAHRDJHSA-N. The full InChI is InChI=1S/C10H20O9S2/c1-18-8(7(2-11)19-21(15,16)17)5-20-4-6(13)10(14)9(20)3-12/h6-14H,2-5H2,1H3/t6-,7+,8-,9-,10+,20?/m1/s1.
What are the key properties of [(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate?
[(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate has a molecular weight of 348.40 g/mol, XLogP of -3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate is sourced from PubChem (CID 140586886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).