4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide

C18H20N2O6 — CID 11552239

IUPAC4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
SMILESNC(=O)C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=CC1C(=O)c1ccccc1
InChIInChI=1S/C18H20N2O6/c19-17(25)12-8-20(18-16(24)15(23)13(9-21)26-18)7-6-11(12)14(22)10-4-2-1-3-5-10/h1-8,11,13,15-16,18,21,23-24H,9H2,(H2,19,25)/t11?,13-,15-,16-,18-/m1/s1
InChIKeyPVXGQEWNUIBZQY-QECSNABOSA-N
MW360.37 g/mol
LogP-0.88
Rot. Bonds5

About 4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide

4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide (PubChem CID 11552239) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
PubChem CID11552239
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
SMILESNC(=O)C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=CC1C(=O)c1ccccc1
InChIInChI=1S/C18H20N2O6/c19-17(25)12-8-20(18-16(24)15(23)13(9-21)26-18)7-6-11(12)14(22)10-4-2-1-3-5-10/h1-8,11,13,15-16,18,21,23-24H,9H2,(H2,19,25)/t11?,13-,15-,16-,18-/m1/s1
InChIKeyPVXGQEWNUIBZQY-QECSNABOSA-N
XLogP-0.88
TPSA133.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
CID 135239428
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[(4S)-3-carbamoyl-4-(pyridine-4-carbonyl)-4H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 86575821
phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
CID 146166302
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 161300667
2-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-3-carboxamide
CID 46873893
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide
CID 24754989
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,2,4-triazole-3-carboxamide
CID 101404243
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)-1,2,4-triazole-3-carboxamide
CID 25224201
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;benzoic acid
CID 175594852
[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-phenylmethanone
CID 101254811
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxamide
CID 59330607

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide?
The IUPAC name of 4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide (CID 11552239) is 4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide.
What is the SMILES notation for 4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide?
The canonical SMILES for 4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide is NC(=O)C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=CC1C(=O)c1ccccc1.
What is the InChIKey of 4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide?
The InChIKey is PVXGQEWNUIBZQY-QECSNABOSA-N. The full InChI is InChI=1S/C18H20N2O6/c19-17(25)12-8-20(18-16(24)15(23)13(9-21)26-18)7-6-11(12)14(22)10-4-2-1-3-5-10/h1-8,11,13,15-16,18,21,23-24H,9H2,(H2,19,25)/t11?,13-,15-,16-,18-/m1/s1.
What are the key properties of 4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide?
4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide has a molecular weight of 360.37 g/mol, XLogP of -0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide is sourced from PubChem (CID 11552239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).