YH2

4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile

Created:	2013-09-03
Last modified:	2014-04-02

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2 entries where YH2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	11

2D diagram of YH2

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Chemical Component Summary
Name	4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
Systematic Name (OpenEye OEToolkits)	4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile
Formula	C₁₃ H₁₀ N₆ O S
Molecular Weight	298.323
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)CSc3nc2c(N=C(N)NC2=O)n3
SMILES	CACTVS	3.385	NC1=Nc2[nH]c(SCc3ccc(cc3)C#N)nc2C(=O)N1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C#N
Canonical SMILES	CACTVS	3.385	NC1=Nc2[nH]c(SCc3ccc(cc3)C#N)nc2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C#N
InChI	InChI	1.03	InChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
InChIKey	InChI	1.03	GWZOSZRSFBULCC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	861232, 135468747
ChEMBL	CHEMBL3233202

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