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

C14H19N3O7 — CID 140884253

IUPAC(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
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)/t14-/m1/s1
InChIKeyFZUIHAYMYYJHJY-CQSZACIVSA-N
MW341.32 g/mol
LogP-2.61
Rot. Bonds7

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

(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate (PubChem CID 140884253) has the molecular formula C14H19N3O7 and a molecular weight of 341.32 g/mol. Its IUPAC name is (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate.

Molecular Properties

Compound Name(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
PubChem CID140884253
Molecular FormulaC14H19N3O7
Molecular Weight341.32 g/mol
Exact Mass341.12
IUPAC Name(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
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)/t14-/m1/s1
InChIKeyFZUIHAYMYYJHJY-CQSZACIVSA-N
XLogP-2.61
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 5-2.61
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]pentanoate?
The IUPAC name of (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate (CID 140884253) is (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate.
What is the SMILES notation for (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
The canonical SMILES for (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate 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 (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
The InChIKey is FZUIHAYMYYJHJY-CQSZACIVSA-N. 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)/t14-/m1/s1.
What are the key properties of (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate has a molecular weight of 341.32 g/mol, XLogP of -2.61, 7 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]pentanoate is sourced from PubChem (CID 140884253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).