IT6

2-chloranyl-~{N},9-dimethyl-purin-6-amine

Created:	2023-08-03
Last modified:	2023-12-06

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1 entries where IT6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	21
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	10

2D diagram of IT6

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Chemical Component Summary
Name	2-chloranyl-~{N},9-dimethyl-purin-6-amine
Systematic Name (OpenEye OEToolkits)	2-chloranyl-~{N},9-dimethyl-purin-6-amine
Formula	C₇ H₈ Cl N₅
Molecular Weight	197.625
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNc1nc(Cl)nc2n(C)cnc12
SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)C
Canonical SMILES	CACTVS	3.385	CNc1nc(Cl)nc2n(C)cnc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)C
InChI	InChI	1.06	InChI=1S/C7H8ClN5/c1-9-5-4-6(12-7(8)11-5)13(2)3-10-4/h3H,1-2H3,(H,9,11,12)
InChIKey	InChI	1.06	QJIKFSSGNBZNAI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	22972464

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.