[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C13H18NO9P — CID 146462888

IUPAC[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCCOC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C13H18NO9P/c1-2-21-13(17)8-4-3-5-14(6-8)12-11(16)10(15)9(23-12)7-22-24(18,19)20/h3-6,9-12,15-16H,2,7H2,1H3,(H-,18,19,20)/t9-,10+,11+,12-/m1/s1
InChIKeyPROCVAKFTJYDEV-NOOOWODRSA-N
MW363.26 g/mol
LogP-1.75
Rot. Bonds6

About [(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 146462888) has the molecular formula C13H18NO9P and a molecular weight of 363.26 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID146462888
Molecular FormulaC13H18NO9P
Molecular Weight363.26 g/mol
Exact Mass363.07
IUPAC Name[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCCOC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C13H18NO9P/c1-2-21-13(17)8-4-3-5-14(6-8)12-11(16)10(15)9(23-12)7-22-24(18,19)20/h3-6,9-12,15-16H,2,7H2,1H3,(H-,18,19,20)/t9-,10+,11+,12-/m1/s1
InChIKeyPROCVAKFTJYDEV-NOOOWODRSA-N
XLogP-1.75
TPSA149.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 146307462
[(4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 167012154
[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4661174
[(2S,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 70789229
[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 15737495
[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 91746274
[(2S,3R,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 46936370
methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 162496773
[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 157274250
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020
[(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 162489679
dilithium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 146256953

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 146462888) is [(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is CCOC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of [(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is PROCVAKFTJYDEV-NOOOWODRSA-N. The full InChI is InChI=1S/C13H18NO9P/c1-2-21-13(17)8-4-3-5-14(6-8)12-11(16)10(15)9(23-12)7-22-24(18,19)20/h3-6,9-12,15-16H,2,7H2,1H3,(H-,18,19,20)/t9-,10+,11+,12-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 363.26 g/mol, XLogP of -1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 146462888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).