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

C14H20N3O7+ — CID 140884254

IUPAC[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxobutyl]-trimethylazanium
SMILESCC(=O)[C@@](CC(=O)O)(C[N+](C)(C)C)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C14H19N3O7/c1-8(18)14(6-11(20)21,7-17(2,3)4)24-12(22)9-5-10(19)16-13(23)15-9/h5H,6-7H2,1-4H3,(H2-,15,16,19,20,21,23)/p+1/t14-/m1/s1
InChIKeyFZUIHAYMYYJHJY-CQSZACIVSA-O
MW342.33 g/mol
LogP-1.27
Rot. Bonds7

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

[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxobutyl]-trimethylazanium (PubChem CID 140884254) has the molecular formula C14H20N3O7+ and a molecular weight of 342.33 g/mol. Its IUPAC name is [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxobutyl]-trimethylazanium
PubChem CID140884254
Molecular FormulaC14H20N3O7+
Molecular Weight342.33 g/mol
Exact Mass342.13
IUPAC Name[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxobutyl]-trimethylazanium
SMILESCC(=O)[C@@](CC(=O)O)(C[N+](C)(C)C)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C14H19N3O7/c1-8(18)14(6-11(20)21,7-17(2,3)4)24-12(22)9-5-10(19)16-13(23)15-9/h5H,6-7H2,1-4H3,(H2-,15,16,19,20,21,23)/p+1/t14-/m1/s1
InChIKeyFZUIHAYMYYJHJY-CQSZACIVSA-O
XLogP-1.27
TPSA146.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 5-1.27
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-oxobutyl]-trimethylazanium?
The IUPAC name of [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxobutyl]-trimethylazanium (CID 140884254) is [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxobutyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxobutyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxobutyl]-trimethylazanium is CC(=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-oxobutyl]-trimethylazanium?
The InChIKey is FZUIHAYMYYJHJY-CQSZACIVSA-O. The full InChI is InChI=1S/C14H19N3O7/c1-8(18)14(6-11(20)21,7-17(2,3)4)24-12(22)9-5-10(19)16-13(23)15-9/h5H,6-7H2,1-4H3,(H2-,15,16,19,20,21,23)/p+1/t14-/m1/s1.
What are the key properties of [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxobutyl]-trimethylazanium?
[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxobutyl]-trimethylazanium has a molecular weight of 342.33 g/mol, XLogP of -1.27, 7 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-oxobutyl]-trimethylazanium is sourced from PubChem (CID 140884254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).