05Q

6-benzyloxo-2-chloropurine

Created:	2021-05-28
Last modified:	2022-05-04

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1 entries where 05Q is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	16

2D diagram of 05Q

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Chemical Component Summary
Name	6-benzyloxo-2-chloropurine
Synonyms	2-chloranyl-6-phenylmethoxy-7H-purine
Systematic Name (OpenEye OEToolkits)	2-chloranyl-6-phenylmethoxy-7~{H}-purine
Formula	C₁₂ H₉ Cl N₄ O
Molecular Weight	260.679
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Clc1nc(OCc2ccccc2)c3[nH]cnc3n1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COc2c3c(nc[nH]3)nc(n2)Cl
Canonical SMILES	CACTVS	3.385	Clc1nc(OCc2ccccc2)c3[nH]cnc3n1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COc2c3c(nc[nH]3)nc(n2)Cl
InChI	InChI	1.03	InChI=1S/C12H9ClN4O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15,16,17)
InChIKey	InChI	1.03	XKVATRYEPITAPH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	11651824

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.