YH5

2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one

Created:	2013-09-04
Last modified:	2016-12-08

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3 entries where YH5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	11

2D diagram of YH5

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Chemical Component Summary
Name	2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one
Systematic Name (OpenEye OEToolkits)	2-azanyl-8-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one
Formula	C₁₄ H₁₃ N₅ O₃ S
Molecular Weight	331.35
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3(c2nc(SCC(=O)c1ccc(cc1)OC)nc2N=C(N3)N)=O
SMILES	CACTVS	3.385	COc1ccc(cc1)C(=O)CSc2[nH]c3N=C(N)NC(=O)c3n2
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1)C(=O)CSc2[nH]c3N=C(N)NC(=O)c3n2
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N
InChI	InChI	1.03	InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
InChIKey	InChI	1.03	SQNJCPSJSYBCFC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135515794, 4282260
ChEMBL	CHEMBL3233207

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