[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium

C46H88N3O6+ — CID 140867479

IUPAC[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOC(OCCCCCCCCCCCCCCCC)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C[N+](C)(C)C
InChIInChI=1S/C46H87N3O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-52-46(53-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)55-41-37-43(54-42(41)39-49(4,5)6)48-38-40(3)44(50)47-45(48)51/h38,41-43,46H,7-37,39H2,1-6H3/p+1/t41?,42-,43-/m1/s1
InChIKeyBRONQIKZBJECHH-LTSQTOAOSA-O
MW779.22 g/mol
LogP11.50
Rot. Bonds37

About [(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium

[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium (PubChem CID 140867479) has the molecular formula C46H88N3O6+ and a molecular weight of 779.22 g/mol. Its IUPAC name is [(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium.

Molecular Properties

Compound Name[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium
PubChem CID140867479
Molecular FormulaC46H88N3O6+
Molecular Weight779.22 g/mol
Exact Mass778.67
IUPAC Name[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOC(OCCCCCCCCCCCCCCCC)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C[N+](C)(C)C
InChIInChI=1S/C46H87N3O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-52-46(53-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)55-41-37-43(54-42(41)39-49(4,5)6)48-38-40(3)44(50)47-45(48)51/h38,41-43,46H,7-37,39H2,1-6H3/p+1/t41?,42-,43-/m1/s1
InChIKeyBRONQIKZBJECHH-LTSQTOAOSA-O
XLogP11.50
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.22
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate
CID 140867480
1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 140867476
1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102464292
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] octyl hydrogen phosphate
CID 102192256
3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium
CID 10457362
13-[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxytridecyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 102303042
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate
CID 175676040
1-[(2S,4S,5S)-4-(3-fluoropropoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25032417
[(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 145484359
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 58834055
1-[(2R,5R)-5-[[butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67779995

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium?
The IUPAC name of [(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium (CID 140867479) is [(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium.
What is the SMILES notation for [(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium?
The canonical SMILES for [(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium is CCCCCCCCCCCCCCCCOC(OCCCCCCCCCCCCCCCC)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C[N+](C)(C)C.
What is the InChIKey of [(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium?
The InChIKey is BRONQIKZBJECHH-LTSQTOAOSA-O. The full InChI is InChI=1S/C46H87N3O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-52-46(53-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)55-41-37-43(54-42(41)39-49(4,5)6)48-38-40(3)44(50)47-45(48)51/h38,41-43,46H,7-37,39H2,1-6H3/p+1/t41?,42-,43-/m1/s1.
What are the key properties of [(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium?
[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium has a molecular weight of 779.22 g/mol, XLogP of 11.50, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium is sourced from PubChem (CID 140867479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).