[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate

C14H18N2O7 — CID 152756049

IUPAC[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
SMILESCC(=O)N[C@H]1C(O)O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18N2O7/c1-7(17)16-10-12(19)11(18)9(23-14(10)21)6-22-13(20)8-3-2-4-15-5-8/h2-5,9-12,14,18-19,21H,6H2,1H3,(H,16,17)/t9-,10-,11-,12-,14?/m1/s1
InChIKeyPBNJUUUZXIGYOR-WJVRHOARSA-N
MW326.31 g/mol
LogP-1.82
Rot. Bonds4

About [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate

[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate (PubChem CID 152756049) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
PubChem CID152756049
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
SMILESCC(=O)N[C@H]1C(O)O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18N2O7/c1-7(17)16-10-12(19)11(18)9(23-14(10)21)6-22-13(20)8-3-2-4-15-5-8/h2-5,9-12,14,18-19,21H,6H2,1H3,(H,16,17)/t9-,10-,11-,12-,14?/m1/s1
InChIKeyPBNJUUUZXIGYOR-WJVRHOARSA-N
XLogP-1.82
TPSA138.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate with MolForge

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Related Compounds

[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl pyridine-3-carboxylate
CID 170219609
pyridine-3-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl acetate
CID 118561886
[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 135070648
ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 66705749
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 14393274
[(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate
CID 170219804
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methyl pyridine-3-carboxylate
CID 25270050
(5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate
CID 169177178
acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride
CID 174057949
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
2-oxopropyl pyridine-3-carboxylate
CID 69192363
[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 46936841

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate (CID 152756049) is [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate is CC(=O)N[C@H]1C(O)O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate?
The InChIKey is PBNJUUUZXIGYOR-WJVRHOARSA-N. The full InChI is InChI=1S/C14H18N2O7/c1-7(17)16-10-12(19)11(18)9(23-14(10)21)6-22-13(20)8-3-2-4-15-5-8/h2-5,9-12,14,18-19,21H,6H2,1H3,(H,16,17)/t9-,10-,11-,12-,14?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate?
[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 326.31 g/mol, XLogP of -1.82, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 152756049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).