6AT

2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)

Created:	2014-04-01
Last modified:	2021-03-01

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3 entries where 6AT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	4
Bond Count	53
Aromatic Bond Count	10

2D diagram of 6AT

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Chemical Component Summary
Name	2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)
Synonyms	2-methylthio-adenosine-5'-triphosphate
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula	C₁₁ H₁₈ N₅ O₁₃ P₃ S
Molecular Weight	553.273
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O
SMILES	CACTVS	3.385	CSc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2n1
SMILES	OpenEye OEToolkits	1.7.6	CSc1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
Canonical SMILES	CACTVS	3.385	CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChIKey	InChI	1.03	XNOBOKJVOTYSJV-KQYNXXCUSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL336208
PubChem	5310983
ChEMBL	CHEMBL336208

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