Metabolite 6-Methylmercaptopurine-riboside

Name

6-Methylmercaptopurine-riboside

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 298.318
Monoisotopic: 298.073575646

Chemical Formula

C₁₁H₁₄N₄O₄S

InChI Key

ZDRFDHHANOYUTE-IOSLPCCCSA-N

InChI

InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

IUPAC Name

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

SMILES

CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Reactions

Mercaptopurine

6-Thioinosine 5'-monophosphate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00yl-9480000000-9f941f3b696fef4bc712
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0920000000-425b1c59b5df1a8ebba1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-2490000000-263bdc2b4e0e4aae48bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-f8ee6273703e5926df4a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-e9a6dc217e65143eba61
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-2900000000-1aa738dd2ea8a6959db9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kb-6900000000-acc923940b456b371803
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0920000000-425b1c59b5df1a8ebba1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-2490000000-263bdc2b4e0e4aae48bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-f8ee6273703e5926df4a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-2900000000-1aa738dd2ea8a6959db9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-e9a6dc217e65143eba61
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kb-6900000000-acc923940b456b371803
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.7807611	predicted	DarkChem Lite v0.1.0
[M-H]-	157.76994	predicted	DeepCCS 1.0 (2019)
[M-H]-	178.7807611	predicted	DarkChem Lite v0.1.0
[M-H]-	157.76994	predicted	DeepCCS 1.0 (2019)
[M+H]+	179.4393611	predicted	DarkChem Lite v0.1.0
[M+H]+	160.16551	predicted	DeepCCS 1.0 (2019)
[M+H]+	179.4393611	predicted	DarkChem Lite v0.1.0
[M+H]+	160.16551	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.6791611	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.40265	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.6791611	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.40265	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 9195
BindingDB: 50412071
ChEBI: 44081
ChEMBL: CHEMBL388931
ZINC: ZINC000000519128
PDBe Ligand: MTP

Predicted Properties

Property	Value	Source
Water Solubility	8.21 mg/mL	ALOGPS
logP	-0.4	ALOGPS
logP	-0.63	Chemaxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.45	Chemaxon
pKa (Strongest Basic)	3.31	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	113.52 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	71.25 m³·mol^-1	Chemaxon
Polarizability	28.85 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 6-Methylmercaptopurine-riboside

Structure for 6-Methylmercaptopurine-riboside

Collision Cross Sections (CCS)