P54

8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-purin-6-amine

Created:	2010-07-22
Last modified:	2011-06-04

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2 entries where P54 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	16

2D diagram of P54

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Chemical Component Summary
Name	8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-purin-6-amine
Systematic Name (OpenEye OEToolkits)	8-(2,4-dimethylphenyl)sulfanyl-3-pent-4-ynyl-purin-6-amine
Formula	C₁₈ H₁₉ N₅ S
Molecular Weight	337.442
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1=C3C(N=C1Sc2ccc(cc2C)C)=C(N=CN3CCCC#C)N
SMILES	CACTVS	3.370	Cc1ccc(Sc2nc3n(CCCC#C)cnc(N)c3n2)c(C)c1
SMILES	OpenEye OEToolkits	1.7.0	Cc1ccc(c(c1)C)Sc2nc-3c(ncn(c3n2)CCCC#C)N
Canonical SMILES	CACTVS	3.370	Cc1ccc(Sc2nc3n(CCCC#C)cnc(N)c3n2)c(C)c1
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1ccc(c(c1)C)Sc2nc-3c(ncn(c3n2)CCCC#C)N
InChI	InChI	1.03	InChI=1S/C18H19N5S/c1-4-5-6-9-23-11-20-16(19)15-17(23)22-18(21-15)24-14-8-7-12(2)10-13(14)3/h1,7-8,10-11H,5-6,9,19H2,2-3H3
InChIKey	InChI	1.03	IIQUFGUOGYICIJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71660552

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