[(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate

C11H23O11SSe+ — CID 11711877

IUPAC[(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C[Se+]1C[C@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C11H22O11SSe/c12-1-5(14)10(18)11(22-23(19,20)21)7(16)4-24-3-6(15)9(17)8(24)2-13/h5-18H,1-4H2/p+1/t5-,6+,7+,8+,9-,10-,11-,24?/m1/s1
InChIKeyIYTZVJMHKORMME-HVQXWIBZSA-O
MW442.32 g/mol
LogP-4.16
Rot. Bonds9

About [(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate

[(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate (PubChem CID 11711877) has the molecular formula C11H23O11SSe+ and a molecular weight of 442.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate
PubChem CID11711877
Molecular FormulaC11H23O11SSe+
Molecular Weight442.32 g/mol
Exact Mass443.01
IUPAC Name[(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C[Se+]1C[C@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C11H22O11SSe/c12-1-5(14)10(18)11(22-23(19,20)21)7(16)4-24-3-6(15)9(17)8(24)2-13/h5-18H,1-4H2/p+1/t5-,6+,7+,8+,9-,10-,11-,24?/m1/s1
InChIKeyIYTZVJMHKORMME-HVQXWIBZSA-O
XLogP-4.16
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 5-4.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium
CID 101432900
[(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate
CID 58747851
[(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate
CID 102186827
[(2R,3R,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate
CID 16730119
[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate
CID 22826301
[(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate
CID 59911479
[(2S,3S,4S,5S,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate
CID 24853514
[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate
CID 87496728
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87142592
[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87521956
[(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
[(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate
CID 58747765

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate?
The IUPAC name of [(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate (CID 11711877) is [(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate is O=S(=O)(O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C[Se+]1C[C@H](O)[C@@H](O)[C@@H]1CO.
What is the InChIKey of [(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate?
The InChIKey is IYTZVJMHKORMME-HVQXWIBZSA-O. The full InChI is InChI=1S/C11H22O11SSe/c12-1-5(14)10(18)11(22-23(19,20)21)7(16)4-24-3-6(15)9(17)8(24)2-13/h5-18H,1-4H2/p+1/t5-,6+,7+,8+,9-,10-,11-,24?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate?
[(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate has a molecular weight of 442.32 g/mol, XLogP of -4.16, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate is sourced from PubChem (CID 11711877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).