YH3

2-amino-8-{[2-(3-methylphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one

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

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1 entries where YH3 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 YH3

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Chemical Component Summary
Name	2-amino-8-{[2-(3-methylphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one
Systematic Name (OpenEye OEToolkits)	2-azanyl-8-[2-(3-methylphenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-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(c1cccc(c1)C)CSc3nc2c(N=C(N)NC2=O)n3
SMILES	CACTVS	3.385	Cc1cccc(c1)C(=O)CSc2[nH]c3N=C(N)NC(=O)c3n2
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N
Canonical SMILES	CACTVS	3.385	Cc1cccc(c1)C(=O)CSc2[nH]c3N=C(N)NC(=O)c3n2
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N
InChI	InChI	1.03	InChI=1S/C14H13N5O2S/c1-7-3-2-4-8(5-7)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	KDLSQBTYPBZMRM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135566867, 73386656
ChEMBL	CHEMBL3233208

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