(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate

C16H20N2O7 — CID 71314992

IUPAC(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate
SMILES[2H]C([2H])([2H])N1C(=O)CC[C@H]1c1ccc[n+]([C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11+,12+,13-,14+,15-/m0/s1/i1D3
InChIKeyXWZCZWKUGIQPJD-NYUYABGESA-N
MW355.36 g/mol
LogP-3.00
Rot. Bonds4

About (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate

(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate (PubChem CID 71314992) has the molecular formula C16H20N2O7 and a molecular weight of 355.36 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate
PubChem CID71314992
Molecular FormulaC16H20N2O7
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate
SMILES[2H]C([2H])([2H])N1C(=O)CC[C@H]1c1ccc[n+]([C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11+,12+,13-,14+,15-/m0/s1/i1D3
InChIKeyXWZCZWKUGIQPJD-NYUYABGESA-N
XLogP-3.00
TPSA134.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 5-3.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate?
The IUPAC name of (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate (CID 71314992) is (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate.
What is the SMILES notation for (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate?
The canonical SMILES for (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate is [2H]C([2H])([2H])N1C(=O)CC[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 (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate?
The InChIKey is XWZCZWKUGIQPJD-NYUYABGESA-N. The full InChI is InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11+,12+,13-,14+,15-/m0/s1/i1D3.
What are the key properties of (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate?
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate has a molecular weight of 355.36 g/mol, XLogP of -3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 71314992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).