[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C14H20NO9P — CID 146307462

IUPAC[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCCCOC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C14H20NO9P/c1-2-6-22-14(18)9-4-3-5-15(7-9)13-12(17)11(16)10(24-13)8-23-25(19,20)21/h3-5,7,10-13,16-17H,2,6,8H2,1H3,(H-,19,20,21)/t10-,11+,12+,13-/m1/s1
InChIKeyJDBSXLWIPSBJGD-MROQNXINSA-N
MW377.29 g/mol
LogP-1.36
Rot. Bonds7

About [(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 146307462) has the molecular formula C14H20NO9P and a molecular weight of 377.29 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID146307462
Molecular FormulaC14H20NO9P
Molecular Weight377.29 g/mol
Exact Mass377.09
IUPAC Name[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCCCOC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C14H20NO9P/c1-2-6-22-14(18)9-4-3-5-15(7-9)13-12(17)11(16)10(24-13)8-23-25(19,20)21/h3-5,7,10-13,16-17H,2,6,8H2,1H3,(H-,19,20,21)/t10-,11+,12+,13-/m1/s1
InChIKeyJDBSXLWIPSBJGD-MROQNXINSA-N
XLogP-1.36
TPSA149.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 5-1.36
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)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 146462888
[(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
propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 174992040
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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 146307462) is [(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate is CCCOC(=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)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is JDBSXLWIPSBJGD-MROQNXINSA-N. The full InChI is InChI=1S/C14H20NO9P/c1-2-6-22-14(18)9-4-3-5-15(7-9)13-12(17)11(16)10(24-13)8-23-25(19,20)21/h3-5,7,10-13,16-17H,2,6,8H2,1H3,(H-,19,20,21)/t10-,11+,12+,13-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 377.29 g/mol, XLogP of -1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 146307462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).