IVH

2-(butylsulfanyl)adenosine

Created:	2010-11-19
Last modified:	2011-06-04

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1 entries where IVH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	4
Bond Count	47
Aromatic Bond Count	10

2D diagram of IVH

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Chemical Component Summary
Name	2-(butylsulfanyl)adenosine
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5R)-2-(6-azanyl-2-butylsulfanyl-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Formula	C₁₄ H₂₁ N₅ O₄ S
Molecular Weight	355.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c1c(nc(SCCCC)nc1n(c2)C3OC(C(O)C3O)CO)N
SMILES	CACTVS	3.370	CCCCSc1nc(N)c2ncn([CH]3O[CH](CO)[CH](O)[CH]3O)c2n1
SMILES	OpenEye OEToolkits	1.7.0	CCCCSc1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
Canonical SMILES	CACTVS	3.370	CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCCCSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI	InChI	1.03	InChI=1S/C14H21N5O4S/c1-2-3-4-24-14-17-11(15)8-12(18-14)19(6-16-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H2,15,17,18)/t7-,9-,10-,13-/m1/s1
InChIKey	InChI	1.03	JUZWTKSKLZRPBL-QYVSTXNMSA-N

Related Resource References

Resource Name	Reference
PubChem	10689555
ChEMBL	CHEMBL1233689

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