Metabolite Methylmercaptopurine

Name

Methylmercaptopurine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 168.22
Monoisotopic: 168.046966966

Chemical Formula

C₆H₈N₄S

InChI Key

HMHXQZMMKLMYTN-UHFFFAOYSA-N

InChI

InChI=1S/C6H8N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3,6H,1H3,(H,7,8)(H,9,10)

IUPAC Name

6-(methylsulfanyl)-6,7-dihydro-3H-purine

SMILES

CSC1N=CNC2=C1NC=N2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00di-5900000000-50e9d6e2eca568778731
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-698b74f1b18bab208757
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-9307eaa07c6ed0c89759
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00xr-0900000000-4dd9173dd68adc4a340d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-8900000000-5d03aa21d8769b3b285e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02t9-9100000000-e26cebd956943c134d37
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-1100201670bb2f733773

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	127.115875	predicted	DeepCCS 1.0 (2019)
[M-H]-	127.115875	predicted	DeepCCS 1.0 (2019)
[M+H]+	129.99416	predicted	DeepCCS 1.0 (2019)
[M+H]+	129.99416	predicted	DeepCCS 1.0 (2019)
[M+Na]+	138.94539	predicted	DeepCCS 1.0 (2019)
[M+Na]+	138.94539	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties