4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide

C13H14N2O5 — CID 127053066

IUPAC4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide
SMILESC#Cc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccnc1C(N)=O
InChIInChI=1S/C13H14N2O5/c1-2-6-7(3-4-15-9(6)13(14)19)12-11(18)10(17)8(5-16)20-12/h1,3-4,8,10-12,16-18H,5H2,(H2,14,19)/t8-,10-,11-,12+/m1/s1
InChIKeyMTIRNZZBBGXHPO-HKWIRBFKSA-N
MW278.26 g/mol
LogP-1.68
Rot. Bonds3

About 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide

4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide (PubChem CID 127053066) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide
PubChem CID127053066
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide
SMILESC#Cc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccnc1C(N)=O
InChIInChI=1S/C13H14N2O5/c1-2-6-7(3-4-15-9(6)13(14)19)12-11(18)10(17)8(5-16)20-12/h1,3-4,8,10-12,16-18H,5H2,(H2,14,19)/t8-,10-,11-,12+/m1/s1
InChIKeyMTIRNZZBBGXHPO-HKWIRBFKSA-N
XLogP-1.68
TPSA125.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-1.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 127052775
5-Ribofuranosylnicotinamide
CID 129533
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridine-4-carboxamide
CID 14844023
4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-fluoropyridine-2-carboxamide
CID 127051213
[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 127052777
4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypyridine-2-carboxamide
CID 127053064
4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2-carboxamide
CID 69896115
3-chloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2-carboxamide
CID 127049355
3-fluoro-4-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2-carboxamide
CID 127052773
3-fluoro-4-[(2S,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2-carboxamide
CID 127052774
4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide
CID 127053065
4-Carbamoyl-2-d-ribofuranosylpyridine
CID 14844022

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide?
The IUPAC name of 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide (CID 127053066) is 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide.
What is the SMILES notation for 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide?
The canonical SMILES for 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide is C#Cc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccnc1C(N)=O.
What is the InChIKey of 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide?
The InChIKey is MTIRNZZBBGXHPO-HKWIRBFKSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-2-6-7(3-4-15-9(6)13(14)19)12-11(18)10(17)8(5-16)20-12/h1,3-4,8,10-12,16-18H,5H2,(H2,14,19)/t8-,10-,11-,12+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide?
4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide has a molecular weight of 278.26 g/mol, XLogP of -1.68, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynylpyridine-2-carboxamide is sourced from PubChem (CID 127053066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).