Metabolite 6-Mercaptopurine riboside

Name

6-Mercaptopurine riboside

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

46S541971T

CAS number

Not Available

Weight

Average: 284.292
Monoisotopic: 284.057925582

Chemical Formula

C₁₀H₁₂N₄O₄S

InChI Key

NKGPJODWTZCHGF-KQYNXXCUSA-N

InChI

InChI=1S/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7-,10-/m1/s1

IUPAC Name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-sulfanyl-9H-purin-9-yl)oxolane-3,4-diol

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2S

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05fu-9240000000-4b3f85ddd3c0b50b3677
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f79-0590000000-1bf63110e4a17878f010
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1590000000-4d31cddafcffd58d624a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0920000000-06dfeb31925310e8b9e6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-1900000000-d42184ae4618ee939f56
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-2c45c4350ce42c969f64
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-81553d0ac636299e045c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.9243862	predicted	DarkChem Lite v0.1.0
[M-H]-	170.8954862	predicted	DarkChem Lite v0.1.0
[M-H]-	149.20749	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.1353862	predicted	DarkChem Lite v0.1.0
[M+H]+	171.9868862	predicted	DarkChem Lite v0.1.0
[M+H]+	151.60307	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.5131862	predicted	DarkChem Lite v0.1.0
[M+Na]+	171.5750862	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.17207	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties