Metabolite 1,3-dimethyluric acid

Name

1,3-dimethyluric acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

C222JTI9I3

CAS number

Not Available

Weight

Average: 196.1634
Monoisotopic: 196.059640142

Chemical Formula

C₇H₈N₄O₃

InChI Key

OTSBKHHWSQYEHK-UHFFFAOYSA-N

InChI

InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)

IUPAC Name

1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

SMILES

CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00kr-1900000000-572b5e917ae798f7285d
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	LC-MS/MS	splash10-01ot-1900000000-bbb1123e337bff47c690
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	LC-MS/MS	splash10-02mr-7900000000-fad7e7de9dee95b2d94b
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	LC-MS/MS	splash10-047i-6900000000-b985a0b78d94b88e5577
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-0d56a4668711b1864d11
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-7c1606955d5f895348f0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ot-0900000000-e658ff1765b0b0082719
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0292-1900000000-a192b0eda223413fb457
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pbi-9400000000-01ed6fe7c1e2d62de75a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01po-9700000000-dc46725e738e81df1367
1H NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	144.222006	predicted	DarkChem Lite v0.1.0
[M-H]-	143.884706	predicted	DarkChem Lite v0.1.0
[M-H]-	143.877506	predicted	DarkChem Lite v0.1.0
[M-H]-	143.856306	predicted	DarkChem Lite v0.1.0
[M-H]-	136.40935	predicted	DeepCCS 1.0 (2019)
[M+H]+	144.446006	predicted	DarkChem Lite v0.1.0
[M+H]+	144.394306	predicted	DarkChem Lite v0.1.0
[M+H]+	144.315706	predicted	DarkChem Lite v0.1.0
[M+H]+	144.274506	predicted	DarkChem Lite v0.1.0
[M+H]+	138.80492	predicted	DeepCCS 1.0 (2019)
[M+Na]+	144.039006	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.049806	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.390406	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.237906	predicted	DarkChem Lite v0.1.0
[M+Na]+	145.57524	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties