[(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate

C16H23N2O10P — CID 146317459

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate
SMILESC[N+](C)(C)CC(=O)OC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C16H23N2O10P/c1-18(2,3)8-12(19)28-16(22)10-5-4-6-17(7-10)15-14(21)13(20)11(27-15)9-26-29(23,24)25/h4-7,11,13-15,20-21H,8-9H2,1-3H3/t11-,13-,14-,15-/m1/s1
InChIKeyHOGQYGBMGHKBLB-NMFUWQPSSA-N
MW434.34 g/mol
LogP-3.17
Rot. Bonds7

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

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate (PubChem CID 146317459) has the molecular formula C16H23N2O10P and a molecular weight of 434.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate
PubChem CID146317459
Molecular FormulaC16H23N2O10P
Molecular Weight434.34 g/mol
Exact Mass434.11
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate
SMILESC[N+](C)(C)CC(=O)OC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C16H23N2O10P/c1-18(2,3)8-12(19)28-16(22)10-5-4-6-17(7-10)15-14(21)13(20)11(27-15)9-26-29(23,24)25/h4-7,11,13-15,20-21H,8-9H2,1-3H3/t11-,13-,14-,15-/m1/s1
InChIKeyHOGQYGBMGHKBLB-NMFUWQPSSA-N
XLogP-3.17
TPSA169.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 5-3.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

dilithium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 146256953
[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 146462888
methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 162496773
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 146307462
[(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,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 157274250
[(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,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 15737495
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate (CID 146317459) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate is C[N+](C)(C)CC(=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,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate?
The InChIKey is HOGQYGBMGHKBLB-NMFUWQPSSA-N. The full InChI is InChI=1S/C16H23N2O10P/c1-18(2,3)8-12(19)28-16(22)10-5-4-6-17(7-10)15-14(21)13(20)11(27-15)9-26-29(23,24)25/h4-7,11,13-15,20-21H,8-9H2,1-3H3/t11-,13-,14-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate has a molecular weight of 434.34 g/mol, XLogP of -3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 146317459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).