A7D

5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine

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

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1 entries where A7D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	5
Bond Count	48
Aromatic Bond Count	10

2D diagram of A7D

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Chemical Component Summary
Name	5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[(3R)-3,4-dihydroxybutyl]sulfanylmethyl]oxolane-3,4-diol
Formula	C₁₄ H₂₁ N₅ O₅ S
Molecular Weight	371.412
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCC(O)CO)N
SMILES	CACTVS	3.352	Nc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH](O)CO)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.7.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(CO)O)O)O)N
Canonical SMILES	CACTVS	3.352	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@@H](O)CO)[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)CSCC[C@H](CO)O)O)O)N
InChI	InChI	1.03	InChI=1S/C14H21N5O5S/c15-12-9-13(17-5-16-12)19(6-18-9)14-11(23)10(22)8(24-14)4-25-2-1-7(21)3-20/h5-8,10-11,14,20-23H,1-4H2,(H2,15,16,17)/t7-,8-,10-,11-,14-/m1/s1
InChIKey	InChI	1.03	QSBLNOGMFRGVGL-BAYCTPFLSA-N

Related Resource References

Resource Name	Reference
PubChem	44472889

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