6Z8

8-[(3~{R})-3-azanylpiperidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione

Created:	2016-07-28
Last modified:	2016-09-14

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1 entries where 6Z8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	11

2D diagram of 6Z8

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Chemical Component Summary
Name	8-[(3~{R})-3-azanylpiperidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione
Systematic Name (OpenEye OEToolkits)	8-[(3~{R})-3-azanylpiperidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione
Formula	C₁₉ H₂₃ Br N₆ O₂
Molecular Weight	447.329
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2nc(N3CCC[CH](N)C3)n(Cc4ccccc4Br)c2C1=O
SMILES	OpenEye OEToolkits	2.0.5	CN1c2c(n(c(n2)N3CCCC(C3)N)Cc4ccccc4Br)C(=O)N(C1=O)C
Canonical SMILES	CACTVS	3.385	CN1C(=O)N(C)c2nc(N3CCC[C@@H](N)C3)n(Cc4ccccc4Br)c2C1=O
Canonical SMILES	OpenEye OEToolkits	2.0.5	CN1c2c(n(c(n2)N3CCC[C@H](C3)N)Cc4ccccc4Br)C(=O)N(C1=O)C
InChI	InChI	1.03	InChI=1S/C19H23BrN6O2/c1-23-16-15(17(27)24(2)19(23)28)26(10-12-6-3-4-8-14(12)20)18(22-16)25-9-5-7-13(21)11-25/h3-4,6,8,13H,5,7,9-11,21H2,1-2H3/t13-/m1/s1
InChIKey	InChI	1.03	CADOMWLQFMIXFQ-CYBMUJFWSA-N

Related Resource References

Resource Name	Reference
PubChem	59990713

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