YH6

2-amino-8-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one

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

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1 entries where YH6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	11

2D diagram of YH6

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Chemical Component Summary
Name	2-amino-8-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
Systematic Name (OpenEye OEToolkits)	2-azanyl-8-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]sulfanyl-1,7-dihydropurin-6-one
Formula	C₁₄ H₁₃ N₅ O₂ S
Molecular Weight	315.35
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(cc1)C)CSc3nc2N=C(N)NC(=O)c2n3
SMILES	CACTVS	3.385	Cc1ccc(cc1)C(=O)CSc2[nH]c3C(=O)NC(=Nc3n2)N
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)N=C(NC3=O)N
Canonical SMILES	CACTVS	3.385	Cc1ccc(cc1)C(=O)CSc2[nH]c3C(=O)NC(=Nc3n2)N
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)N=C(NC3=O)N
InChI	InChI	1.03	InChI=1S/C14H13N5O2S/c1-7-2-4-8(5-3-7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
InChIKey	InChI	1.03	HIGGTDYQNPXEFT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135548073, 861222
ChEMBL	CHEMBL3233203

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