[(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate

C10H21NO8S — CID 59911479

IUPAC[(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate
SMILESCC[C@@H](OS(=O)(=O)O)[C@@H](O)CN1C[C@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C10H21NO8S/c1-2-9(19-20(16,17)18)7(13)3-11-4-8(14)10(15)6(11)5-12/h6-10,12-15H,2-5H2,1H3,(H,16,17,18)/t6-,7-,8-,9+,10-/m0/s1
InChIKeyYRYKYPREXVOPAA-WLRJLXCNSA-N
MW315.34 g/mol
LogP-2.66
Rot. Bonds7

About [(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate

[(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate (PubChem CID 59911479) has the molecular formula C10H21NO8S and a molecular weight of 315.34 g/mol. Its IUPAC name is [(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate
PubChem CID59911479
Molecular FormulaC10H21NO8S
Molecular Weight315.34 g/mol
Exact Mass315.10
IUPAC Name[(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate
SMILESCC[C@@H](OS(=O)(=O)O)[C@@H](O)CN1C[C@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C10H21NO8S/c1-2-9(19-20(16,17)18)7(13)3-11-4-8(14)10(15)6(11)5-12/h6-10,12-15H,2-5H2,1H3,(H,16,17,18)/t6-,7-,8-,9+,10-/m0/s1
InChIKeyYRYKYPREXVOPAA-WLRJLXCNSA-N
XLogP-2.66
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 5-2.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate?
The IUPAC name of [(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate (CID 59911479) is [(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate is CC[C@@H](OS(=O)(=O)O)[C@@H](O)CN1C[C@H](O)[C@@H](O)[C@@H]1CO.
What is the InChIKey of [(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate?
The InChIKey is YRYKYPREXVOPAA-WLRJLXCNSA-N. The full InChI is InChI=1S/C10H21NO8S/c1-2-9(19-20(16,17)18)7(13)3-11-4-8(14)10(15)6(11)5-12/h6-10,12-15H,2-5H2,1H3,(H,16,17,18)/t6-,7-,8-,9+,10-/m0/s1.
What are the key properties of [(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate?
[(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate has a molecular weight of 315.34 g/mol, XLogP of -2.66, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate is sourced from PubChem (CID 59911479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).