(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate

C16H20N2O8 — CID 163184953

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate
SMILESCN1C(=O)CCC1c1ccc[n+](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H20N2O8/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)26-16-13(22)11(20)12(21)14(25-16)15(23)24/h2-3,6-7,9,11-14,16,20-22H,4-5H2,1H3/t9?,11-,12-,13+,14-,16-/m0/s1
InChIKeyORPHBNLDVSOULI-GZXFARLBSA-N
MW368.34 g/mol
LogP-3.75
Rot. Bonds4

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate (PubChem CID 163184953) has the molecular formula C16H20N2O8 and a molecular weight of 368.34 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate
PubChem CID163184953
Molecular FormulaC16H20N2O8
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate
SMILESCN1C(=O)CCC1c1ccc[n+](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H20N2O8/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)26-16-13(22)11(20)12(21)14(25-16)15(23)24/h2-3,6-7,9,11-14,16,20-22H,4-5H2,1H3/t9?,11-,12-,13+,14-,16-/m0/s1
InChIKeyORPHBNLDVSOULI-GZXFARLBSA-N
XLogP-3.75
TPSA143.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-3.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate (CID 163184953) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate is CN1C(=O)CCC1c1ccc[n+](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate?
The InChIKey is ORPHBNLDVSOULI-GZXFARLBSA-N. The full InChI is InChI=1S/C16H20N2O8/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)26-16-13(22)11(20)12(21)14(25-16)15(23)24/h2-3,6-7,9,11-14,16,20-22H,4-5H2,1H3/t9?,11-,12-,13+,14-,16-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate has a molecular weight of 368.34 g/mol, XLogP of -3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 163184953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).