K1O

2-chloranyl-N-methyl-9-[[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl]purin-6-amine

Created:	2023-08-10
Last modified:	2023-12-06

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1 entries where K1O is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	21

2D diagram of K1O

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Chemical Component Summary
Name	2-chloranyl-N-methyl-9-[[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl]purin-6-amine
Systematic Name (OpenEye OEToolkits)	2-chloranyl-~{N}-methyl-9-[[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methyl]purin-6-amine
Formula	C₁₄ H₁₂ Cl N₉
Molecular Weight	341.758
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNc1nc(Cl)nc2n(Cc3cccc(c3)c4[nH]nnn4)cnc12
SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)c4[nH]nnn4
Canonical SMILES	CACTVS	3.385	CNc1nc(Cl)nc2n(Cc3cccc(c3)c4[nH]nnn4)cnc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)c4[nH]nnn4
InChI	InChI	1.06	InChI=1S/C14H12ClN9/c1-16-12-10-13(19-14(15)18-12)24(7-17-10)6-8-3-2-4-9(5-8)11-20-22-23-21-11/h2-5,7H,6H2,1H3,(H,16,18,19)(H,20,21,22,23)
InChIKey	InChI	1.06	VMNFBTLKOSIOSF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	169449354

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