Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70068
Common Name:	Thioinosinic acid
Systematic Name:	[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
RefMet Name:	Thioinosinic acid
Synonyms:	Thio-IMP; 6-Mercaptopurine ribotide; 6-Mercaptopurine ribonucleotide; 6-Thioinosine 5'-monophosphate [PubChem Synonyms]
Exact Mass:	364.0243 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H13N4O7PS
InChIKey:	ZKRFOXLVOKTUTA-KQYNXXCUSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine ribonucleotides [C0001544]
ClassyFire direct parent:	Purine ribonucleoside monophosphates [C0001617]
MoNA MS spectra:	View MS spectra
SMILES:	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]cnc3=S)O1)O)O)OP(=O)(O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3034391
HMDB ID:	HMDB0060416
KEGG ID:	C04646
Plant Metabolite Hub(Pmhub):	MS000009371

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y