CX9

3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PROPYL]PURINE-2,6-DIONE

Created:	2011-03-10
Last modified:	2020-06-05

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1 entries where CX9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	10

2D diagram of CX9

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Chemical Component Summary
Name	3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PROPYL]PURINE-2,6-DIONE
Synonyms	BISDIONIN F; 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE
Systematic Name (OpenEye OEToolkits)	3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-9H-purin-1-yl)propyl]purine-2,6-dione
Formula	C₁₆ H₁₈ N₈ O₄
Molecular Weight	386.365
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4[nH]cnc4C3=O)C(=O)c12
SMILES	OpenEye OEToolkits	1.6.1	Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([nH]cn4)N(C3=O)C
Canonical SMILES	CACTVS	3.352	Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4[nH]cnc4C3=O)C(=O)c12
Canonical SMILES	OpenEye OEToolkits	1.6.1	Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([nH]cn4)N(C3=O)C
InChI	InChI	1.03	InChI=1S/C16H18N8O4/c1-20-8-19-12-10(20)14(26)24(16(28)22(12)3)6-4-5-23-13(25)9-11(18-7-17-9)21(2)15(23)27/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKey	InChI	1.03	PUHJHZQYIBJCSQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	15602759

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