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

C16H24N3O7+ — CID 140884250

IUPAC[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxohexyl]-trimethylazanium
SMILESCCCC(=O)[C@@](CC(=O)O)(C[N+](C)(C)C)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C16H23N3O7/c1-5-6-11(20)16(8-13(22)23,9-19(2,3)4)26-14(24)10-7-12(21)18-15(25)17-10/h7H,5-6,8-9H2,1-4H3,(H2-,17,18,21,22,23,25)/p+1/t16-/m1/s1
InChIKeyURZOOVCJRAXZGX-MRXNPFEDSA-O
MW370.38 g/mol
LogP-0.49
Rot. Bonds9

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

[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxohexyl]-trimethylazanium (PubChem CID 140884250) has the molecular formula C16H24N3O7+ and a molecular weight of 370.38 g/mol. Its IUPAC name is [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxohexyl]-trimethylazanium
PubChem CID140884250
Molecular FormulaC16H24N3O7+
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxohexyl]-trimethylazanium
SMILESCCCC(=O)[C@@](CC(=O)O)(C[N+](C)(C)C)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C16H23N3O7/c1-5-6-11(20)16(8-13(22)23,9-19(2,3)4)26-14(24)10-7-12(21)18-15(25)17-10/h7H,5-6,8-9H2,1-4H3,(H2-,17,18,21,22,23,25)/p+1/t16-/m1/s1
InChIKeyURZOOVCJRAXZGX-MRXNPFEDSA-O
XLogP-0.49
TPSA146.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 5-0.49
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-oxohexyl]-trimethylazanium?
The IUPAC name of [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxohexyl]-trimethylazanium (CID 140884250) is [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxohexyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxohexyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxohexyl]-trimethylazanium is CCCC(=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-oxohexyl]-trimethylazanium?
The InChIKey is URZOOVCJRAXZGX-MRXNPFEDSA-O. The full InChI is InChI=1S/C16H23N3O7/c1-5-6-11(20)16(8-13(22)23,9-19(2,3)4)26-14(24)10-7-12(21)18-15(25)17-10/h7H,5-6,8-9H2,1-4H3,(H2-,17,18,21,22,23,25)/p+1/t16-/m1/s1.
What are the key properties of [(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxohexyl]-trimethylazanium?
[(2R)-2-(carboxymethyl)-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-3-oxohexyl]-trimethylazanium has a molecular weight of 370.38 g/mol, XLogP of -0.49, 9 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-oxohexyl]-trimethylazanium is sourced from PubChem (CID 140884250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).