[(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium

C18H29N2O11P+2 — CID 146317292

IUPAC[(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C18H27N2O11P/c1-20(2,3)9-12(7-14(21)22)30-18(25)11-5-4-6-19(8-11)17-16(24)15(23)13(31-17)10-29-32(26,27)28/h4-6,8,12-13,15-17,23-24H,7,9-10H2,1-3H3,(H-2,21,22,26,27,28)/p+2/t12-,13-,15-,16-,17-/m1/s1
InChIKeyWEHUDGKXIFFBHM-PVTMVUMOSA-P
MW480.41 g/mol
LogP-1.59
Rot. Bonds10

About [(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium (PubChem CID 146317292) has the molecular formula C18H29N2O11P+2 and a molecular weight of 480.41 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium
PubChem CID146317292
Molecular FormulaC18H29N2O11P+2
Molecular Weight480.41 g/mol
Exact Mass480.15
IUPAC Name[(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C18H27N2O11P/c1-20(2,3)9-12(7-14(21)22)30-18(25)11-5-4-6-19(8-11)17-16(24)15(23)13(31-17)10-29-32(26,27)28/h4-6,8,12-13,15-17,23-24H,7,9-10H2,1-3H3,(H-2,21,22,26,27,28)/p+2/t12-,13-,15-,16-,17-/m1/s1
InChIKeyWEHUDGKXIFFBHM-PVTMVUMOSA-P
XLogP-1.59
TPSA183.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 5-1.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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
bis(2-aminoacetic acid);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
CID 175606725
methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate
CID 167641680
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate
CID 146317459
[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 146462888
[(2S,3R,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 46936370
[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 91746274
[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium
CID 159385791
[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 130187489
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 146307462

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium (CID 146317292) is [(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium is C[N+](C)(C)C[C@@H](CC(=O)O)OC(=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)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium?
The InChIKey is WEHUDGKXIFFBHM-PVTMVUMOSA-P. The full InChI is InChI=1S/C18H27N2O11P/c1-20(2,3)9-12(7-14(21)22)30-18(25)11-5-4-6-19(8-11)17-16(24)15(23)13(31-17)10-29-32(26,27)28/h4-6,8,12-13,15-17,23-24H,7,9-10H2,1-3H3,(H-2,21,22,26,27,28)/p+2/t12-,13-,15-,16-,17-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium has a molecular weight of 480.41 g/mol, XLogP of -1.59, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 146317292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).