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

C15H21N3O7 — CID 140884251

IUPAC(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate
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)/t15-/m1/s1
InChIKeyOEBAGPWSRHHJED-OAHLLOKOSA-N
MW355.35 g/mol
LogP-2.22
Rot. Bonds8

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

(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate (PubChem CID 140884251) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate.

Molecular Properties

Compound Name(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate
PubChem CID140884251
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate
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)/t15-/m1/s1
InChIKeyOEBAGPWSRHHJED-OAHLLOKOSA-N
XLogP-2.22
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 5-2.22
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]hexanoate?
The IUPAC name of (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate (CID 140884251) is (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate.
What is the SMILES notation for (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate?
The canonical SMILES for (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate 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 (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate?
The InChIKey is OEBAGPWSRHHJED-OAHLLOKOSA-N. 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)/t15-/m1/s1.
What are the key properties of (3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate?
(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate has a molecular weight of 355.35 g/mol, XLogP of -2.22, 8 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]hexanoate is sourced from PubChem (CID 140884251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).