(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate

C16H23N3O7 — CID 140884249

IUPAC(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate
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)/t16-/m1/s1
InChIKeyURZOOVCJRAXZGX-MRXNPFEDSA-N
MW369.37 g/mol
LogP-1.83
Rot. Bonds9

About (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate

(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate (PubChem CID 140884249) has the molecular formula C16H23N3O7 and a molecular weight of 369.37 g/mol. Its IUPAC name is (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate.

Molecular Properties

Compound Name(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate
PubChem CID140884249
Molecular FormulaC16H23N3O7
Molecular Weight369.37 g/mol
Exact Mass369.15
IUPAC Name(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate
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)/t16-/m1/s1
InChIKeyURZOOVCJRAXZGX-MRXNPFEDSA-N
XLogP-1.83
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate?
The IUPAC name of (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate (CID 140884249) is (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate.
What is the SMILES notation for (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate?
The canonical SMILES for (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate 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 (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate?
The InChIKey is URZOOVCJRAXZGX-MRXNPFEDSA-N. 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)/t16-/m1/s1.
What are the key properties of (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate?
(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate has a molecular weight of 369.37 g/mol, XLogP of -1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate is sourced from PubChem (CID 140884249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).