Metabolite 1-Methyluric acid

Name

1-Methyluric acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2WS4HQ639J

CAS number

Not Available

Weight

Average: 182.1368
Monoisotopic: 182.043990078

Chemical Formula

C₆H₆N₄O₃

InChI Key

QFDRTQONISXGJA-UHFFFAOYSA-N

InChI

InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)

IUPAC Name

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

SMILES

CN1C(=O)NC2=C(NC(=O)N2)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0far-2900000000-7c88ba8c892ca8263473
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	LC-MS/MS	splash10-001i-0900000000-f2e42cd67ce1106bed63
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	LC-MS/MS	splash10-001i-0900000000-9fd2304504c5787dc255
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	LC-MS/MS	splash10-0a4i-9000000000-6069b457c0c038edb8df
MS/MS Spectrum - Linear Ion Trap , positive	LC-MS/MS	splash10-0006-0900000000-f47eba015e7f8d9f21a7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-e2969a4d7b4a99d22693
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0059-2900000000-61b0c1a3e49f255a8974
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-a06228cd419d801488e8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00wc-9400000000-3e2c55a8a513a8b5f37b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-9800000000-57aa8b77ea2410d09173
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-3e7c34c6918f3032dd85
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]-	138.9219507	predicted	DarkChem Lite v0.1.0
[M-H]-	137.0003647	predicted	DarkChem Standard v0.1.0
[M-H]-	138.9069507	predicted	DarkChem Lite v0.1.0
[M-H]-	138.5871507	predicted	DarkChem Lite v0.1.0
[M-H]-	128.82298	predicted	DeepCCS 1.0 (2019)
[M+H]+	140.4630507	predicted	DarkChem Lite v0.1.0
[M+H]+	140.3015507	predicted	DarkChem Lite v0.1.0
[M+H]+	140.6097507	predicted	DarkChem Lite v0.1.0
[M+H]+	140.5489507	predicted	DarkChem Lite v0.1.0
[M+H]+	131.76924	predicted	DeepCCS 1.0 (2019)
[M+Na]+	140.2483507	predicted	DarkChem Lite v0.1.0
[M+Na]+	140.4112507	predicted	DarkChem Lite v0.1.0
[M+Na]+	140.4640507	predicted	DarkChem Lite v0.1.0
[M+Na]+	140.3650507	predicted	DarkChem Lite v0.1.0
[M+Na]+	140.99164	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties