A4D

5'-thioadenosine

Created:	2009-08-19
Last modified:	2011-06-04

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1 entries where A4D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	4
Bond Count	34
Aromatic Bond Count	10

2D diagram of A4D

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Chemical Component Summary
Name	5'-thioadenosine
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
Formula	C₁₀ H₁₃ N₅ O₃ S
Molecular Weight	283.307
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS)N
SMILES	CACTVS	3.352	Nc1ncnc2n(cnc12)[CH]3O[CH](CS)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.7.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CS)O)O)N
Canonical SMILES	CACTVS	3.352	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CS)O)O)N
InChI	InChI	1.03	InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKey	InChI	1.03	HLJHWWUZHBUUAC-KQYNXXCUSA-N

Related Resource References

Resource Name	Reference
PubChem	128924
ChEMBL	CHEMBL1230723

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