Metabolite 1,3,7-Trimethyluric acid

Name

1,3,7-Trimethyluric acid

Description

Not Available

Structure

Similar Structures

Synonyms

8-oxy-caffeine / Trimethyl uric acid

External IDs

BA 2753

UNII

Z61UN6MHB7

CAS number

5415-44-1

Weight

Average: 210.19
Monoisotopic: 210.075290206

Chemical Formula

C₈H₁₀N₄O₃

InChI Key

BYXCFUMGEBZDDI-UHFFFAOYSA-N

InChI

InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)

IUPAC Name

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

SMILES

CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0udi-1900000000-7ceff209b1b0d4f92cf0
MS/MS Spectrum - Quattro_QQQ 10V, N/A	LC-MS/MS	splash10-03di-0090000000-c6489ab09ec74614db4c
MS/MS Spectrum - Quattro_QQQ 25V, N/A	LC-MS/MS	splash10-001a-6900000000-ac2e74a460c865c0636b
MS/MS Spectrum - Quattro_QQQ 40V, N/A	LC-MS/MS	splash10-067l-9100000000-cbac42dd288a8ef44fd8
MS/MS Spectrum - Linear Ion Trap , negative	LC-MS/MS	splash10-0006-0900000000-a9bff7d94cd5ffe280b9
MS/MS Spectrum - Linear Ion Trap , positive	LC-MS/MS	splash10-0udj-0900000000-5316637dfdcce19f087a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-f9dc354b01b01584bfd2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2290000000-c4037a8c379f2f65b743
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0490000000-4f589a31e879a6425dd8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1910000000-9f44a729ff6d3937374c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0005-9300000000-b2cb0ca117fbc168445f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fk9-2900000000-6c9fe1e65d190c096c65
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]-	148.8650366	predicted	DarkChem Lite v0.1.0
[M-H]-	148.9576366	predicted	DarkChem Lite v0.1.0
[M-H]-	148.8462366	predicted	DarkChem Lite v0.1.0
[M-H]-	138.75502	predicted	DeepCCS 1.0 (2019)
[M+H]+	148.9941366	predicted	DarkChem Lite v0.1.0
[M+H]+	149.0006366	predicted	DarkChem Lite v0.1.0
[M+H]+	149.1379366	predicted	DarkChem Lite v0.1.0
[M+H]+	141.15057	predicted	DeepCCS 1.0 (2019)
[M+Na]+	148.8377366	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.0639366	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.1774366	predicted	DarkChem Lite v0.1.0
[M+Na]+	147.6617	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties