[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium

C15H22N3O7+ — CID 140884252

IUPAC[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium
SMILESCCC(=O)[C@@](CC(=O)O)(C[N+](C)(C)C)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C15H21N3O7/c1-5-10(19)15(7-12(21)22,8-18(2,3)4)25-13(23)9-6-11(20)17-14(24)16-9/h6H,5,7-8H2,1-4H3,(H2-,16,17,20,21,22,24)/p+1/t15-/m1/s1
InChIKeyOEBAGPWSRHHJED-OAHLLOKOSA-O
MW356.36 g/mol
LogP-0.88
Rot. Bonds8

About [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium

[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium (PubChem CID 140884252) has the molecular formula C15H22N3O7+ and a molecular weight of 356.36 g/mol. Its IUPAC name is [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium
PubChem CID140884252
Molecular FormulaC15H22N3O7+
Molecular Weight356.36 g/mol
Exact Mass356.15
IUPAC Name[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium
SMILESCCC(=O)[C@@](CC(=O)O)(C[N+](C)(C)C)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C15H21N3O7/c1-5-10(19)15(7-12(21)22,8-18(2,3)4)25-13(23)9-6-11(20)17-14(24)16-9/h6H,5,7-8H2,1-4H3,(H2-,16,17,20,21,22,24)/p+1/t15-/m1/s1
InChIKeyOEBAGPWSRHHJED-OAHLLOKOSA-O
XLogP-0.88
TPSA146.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium?
The IUPAC name of [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium (CID 140884252) is [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium is CCC(=O)[C@@](CC(=O)O)(C[N+](C)(C)C)OC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium?
The InChIKey is OEBAGPWSRHHJED-OAHLLOKOSA-O. The full InChI is InChI=1S/C15H21N3O7/c1-5-10(19)15(7-12(21)22,8-18(2,3)4)25-13(23)9-6-11(20)17-14(24)16-9/h6H,5,7-8H2,1-4H3,(H2-,16,17,20,21,22,24)/p+1/t15-/m1/s1.
What are the key properties of [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium?
[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium has a molecular weight of 356.36 g/mol, XLogP of -0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxopentyl]-trimethylazanium is sourced from PubChem (CID 140884252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).