Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51375
Common Name:	Adenosine 5'-[gamma-thio]triphosphate
Systematic Name:	5'-O-(hydroxy{[hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl)adenosine
Synonyms:	(gamma-S)ATP; ATP-gammaS; Adenosine 5'-(3-thio)triphosphate; Adenosine 5'-O-(3-thiotriphosphate); gamma-Thio-ATP [PubChem Synonyms]
Exact Mass:	522.9729 (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:	C10H16N5O12P3S
InChIKey:	NLTUCYMLOPLUHL-KQYNXXCUSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine ribonucleotides [C0001544]
ClassyFire direct parent:	Purine ribonucleoside diphosphates [C0001618]
SMILES:	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)OP(=O)(O)OP(=O)(O)OP(=S)(O)O
Studies:	-

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External database links:

PubChem CID:	440317
CHEBI ID:	27575

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	350.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	264.13 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	16
logP:	0.96
Molar Refractivity:	103.86
Fraction sp3 Carbons:	0.50
sp3 Carbons:	5

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