A5D

(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol

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

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1 entries where A5D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	4
Bond Count	49
Aromatic Bond Count	16

2D diagram of A5D

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Chemical Component Summary
Name	(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(phenylmethyldisulfanylmethyl)oxolane-3,4-diol
Formula	C₁₇ H₁₉ N₅ O₃ S₂
Molecular Weight	405.494
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSSCc4ccccc4)N
SMILES	CACTVS	3.352	Nc1ncnc2n(cnc12)[CH]3O[CH](CSSCc4ccccc4)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CSSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES	CACTVS	3.352	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSCc4ccccc4)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CSSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChI	InChI	1.03	InChI=1S/C17H19N5O3S2/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(24)13(23)11(25-17)7-27-26-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKey	InChI	1.03	DBQUNXDCOIKHGM-LSCFUAHRSA-N

Related Resource References

Resource Name	Reference
PubChem	44472887
ChEMBL	CHEMBL1230729

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