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

C16H20N2O8 — CID 131848356

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate
SMILESCN1C(=O)[C@H](O)C[C@H]1c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H20N2O8/c1-17-8(5-9(19)14(17)23)7-3-2-4-18(6-7)15-12(22)10(20)11(21)13(26-15)16(24)25/h2-4,6,8-13,15,19-22H,5H2,1H3/t8-,9+,10-,11-,12+,13-,15+/m0/s1
InChIKeyRQZAUCJAFHEEEZ-QYPXCVPJSA-N
MW368.34 g/mol
LogP-4.03
Rot. Bonds3

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

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate (PubChem CID 131848356) has the molecular formula C16H20N2O8 and a molecular weight of 368.34 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate
PubChem CID131848356
Molecular FormulaC16H20N2O8
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate
SMILESCN1C(=O)[C@H](O)C[C@H]1c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H20N2O8/c1-17-8(5-9(19)14(17)23)7-3-2-4-18(6-7)15-12(22)10(20)11(21)13(26-15)16(24)25/h2-4,6,8-13,15,19-22H,5H2,1H3/t8-,9+,10-,11-,12+,13-,15+/m0/s1
InChIKeyRQZAUCJAFHEEEZ-QYPXCVPJSA-N
XLogP-4.03
TPSA154.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-4.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate (CID 131848356) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate is CN1C(=O)[C@H](O)C[C@H]1c1ccc[n+]([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,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate?
The InChIKey is RQZAUCJAFHEEEZ-QYPXCVPJSA-N. The full InChI is InChI=1S/C16H20N2O8/c1-17-8(5-9(19)14(17)23)7-3-2-4-18(6-7)15-12(22)10(20)11(21)13(26-15)16(24)25/h2-4,6,8-13,15,19-22H,5H2,1H3/t8-,9+,10-,11-,12+,13-,15+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate has a molecular weight of 368.34 g/mol, XLogP of -4.03, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 131848356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).