1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide

C13H15BrN2O5 — CID 146564988

IUPAC1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide
SMILESC#C[C@@]1(O)[C@@H](CO)O[C@@H]([n+]2cccc(C(N)=O)c2)[C@@H]1O.[Br-]
InChIInChI=1S/C13H14N2O5.BrH/c1-2-13(19)9(7-16)20-12(10(13)17)15-5-3-4-8(6-15)11(14)18;/h1,3-6,9-10,12,16-17,19H,7H2,(H-,14,18);1H/t9-,10+,12-,13-;/m1./s1
InChIKeyDLLYFCQDGLOYDX-ZEAWZLFJSA-N
MW359.18 g/mol
LogP-5.31
Rot. Bonds3

About 1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide

1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide (PubChem CID 146564988) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide
PubChem CID146564988
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide
SMILESC#C[C@@]1(O)[C@@H](CO)O[C@@H]([n+]2cccc(C(N)=O)c2)[C@@H]1O.[Br-]
InChIInChI=1S/C13H14N2O5.BrH/c1-2-13(19)9(7-16)20-12(10(13)17)15-5-3-4-8(6-15)11(14)18;/h1,3-6,9-10,12,16-17,19H,7H2,(H-,14,18);1H/t9-,10+,12-,13-;/m1./s1
InChIKeyDLLYFCQDGLOYDX-ZEAWZLFJSA-N
XLogP-5.31
TPSA116.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 5-5.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 147050516
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 59148232
1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide
CID 168818578
1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 74961197
1-[(2S,3R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 68920747
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide
CID 126525071
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 175606728
1-[(2R,3R,4R)-3,4-dihydroxy-2,3,4,5-tetrahydrofuran-5-ylium-2-yl]pyridin-1-ium-3-carboxamide
CID 154573604
1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol
CID 156745166
[(4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 167012154
[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 15737495
[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4661174

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide?
The IUPAC name of 1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide (CID 146564988) is 1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide?
The canonical SMILES for 1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide is C#C[C@@]1(O)[C@@H](CO)O[C@@H]([n+]2cccc(C(N)=O)c2)[C@@H]1O.[Br-].
What is the InChIKey of 1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide?
The InChIKey is DLLYFCQDGLOYDX-ZEAWZLFJSA-N. The full InChI is InChI=1S/C13H14N2O5.BrH/c1-2-13(19)9(7-16)20-12(10(13)17)15-5-3-4-8(6-15)11(14)18;/h1,3-6,9-10,12,16-17,19H,7H2,(H-,14,18);1H/t9-,10+,12-,13-;/m1./s1.
What are the key properties of 1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide?
1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide has a molecular weight of 359.18 g/mol, XLogP of -5.31, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide is sourced from PubChem (CID 146564988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).