(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid

C12H13NO8 — CID 90470547

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
SMILESO=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1
InChIInChI=1S/C12H13NO8/c14-6-7(15)9(10(17)18)20-12(8(6)16)21-11(19)5-2-1-3-13-4-5/h1-4,6-9,12,14-16H,(H,17,18)/t6-,7-,8+,9-,12?/m0/s1
InChIKeyRRZLIYOEGIYOQP-QIDQEODOSA-N
MW299.24 g/mol
LogP-1.87
Rot. Bonds3

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid (PubChem CID 90470547) has the molecular formula C12H13NO8 and a molecular weight of 299.24 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
PubChem CID90470547
Molecular FormulaC12H13NO8
Molecular Weight299.24 g/mol
Exact Mass299.06
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
SMILESO=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1
InChIInChI=1S/C12H13NO8/c14-6-7(15)9(10(17)18)20-12(8(6)16)21-11(19)5-2-1-3-13-4-5/h1-4,6-9,12,14-16H,(H,17,18)/t6-,7-,8+,9-,12?/m0/s1
InChIKeyRRZLIYOEGIYOQP-QIDQEODOSA-N
XLogP-1.87
TPSA146.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid with MolForge

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Related Compounds

(4R,5R,6R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 163199522
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid
CID 102152764
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid
CID 102131542
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylbenzoyl)oxyoxane-2-carboxylic acid
CID 58973538
6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11235865
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid
CID 91802206
6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163073802
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
CID 102064742
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid
CID 92855781

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid (CID 90470547) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid is O=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid?
The InChIKey is RRZLIYOEGIYOQP-QIDQEODOSA-N. The full InChI is InChI=1S/C12H13NO8/c14-6-7(15)9(10(17)18)20-12(8(6)16)21-11(19)5-2-1-3-13-4-5/h1-4,6-9,12,14-16H,(H,17,18)/t6-,7-,8+,9-,12?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid has a molecular weight of 299.24 g/mol, XLogP of -1.87, 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)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid is sourced from PubChem (CID 90470547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).