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

C16H28N3O5+ — CID 10457362

IUPAC3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium
SMILESCc1cn([C@H]2C[C@H](OCCC[N+](C)(C)C)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H27N3O5/c1-11-9-18(16(22)17-15(11)21)14-8-12(13(10-20)24-14)23-7-5-6-19(2,3)4/h9,12-14,20H,5-8,10H2,1-4H3/p+1/t12-,13+,14+/m0/s1
InChIKeySENGYUWPQIRANQ-BFHYXJOUSA-O
MW342.42 g/mol
LogP-0.39
Rot. Bonds7

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

3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium (PubChem CID 10457362) has the molecular formula C16H28N3O5+ and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium.

Molecular Properties

Compound Name3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium
PubChem CID10457362
Molecular FormulaC16H28N3O5+
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Name3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium
SMILESCc1cn([C@H]2C[C@H](OCCC[N+](C)(C)C)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H27N3O5/c1-11-9-18(16(22)17-15(11)21)14-8-12(13(10-20)24-14)23-7-5-6-19(2,3)4/h9,12-14,20H,5-8,10H2,1-4H3/p+1/t12-,13+,14+/m0/s1
InChIKeySENGYUWPQIRANQ-BFHYXJOUSA-O
XLogP-0.39
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4S,5S)-4-(3-fluoropropoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25032417
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
CID 69164526
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10005969
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100978051
1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58059985
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide
CID 10005968
1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 167320681
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(methoxyamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 500209
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium?
The IUPAC name of 3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium (CID 10457362) is 3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium.
What is the SMILES notation for 3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium?
The canonical SMILES for 3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium is Cc1cn([C@H]2C[C@H](OCCC[N+](C)(C)C)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium?
The InChIKey is SENGYUWPQIRANQ-BFHYXJOUSA-O. The full InChI is InChI=1S/C16H27N3O5/c1-11-9-18(16(22)17-15(11)21)14-8-12(13(10-20)24-14)23-7-5-6-19(2,3)4/h9,12-14,20H,5-8,10H2,1-4H3/p+1/t12-,13+,14+/m0/s1.
What are the key properties of 3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium?
3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium has a molecular weight of 342.42 g/mol, XLogP of -0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium is sourced from PubChem (CID 10457362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).