DW0

1,1'-PROPANE-1,3-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE)

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

Find Related PDB Entry
3 entries where DW0 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	10

2D diagram of DW0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1,1'-PROPANE-1,3-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE)
Synonyms	BISDIONIN C; 1-[3-(3,7-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-3,7-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE
Systematic Name (OpenEye OEToolkits)	1-[3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl]-3,7-dimethyl-purine-2,6-dione
Formula	C₁₇ H₂₀ N₈ O₄
Molecular Weight	400.392
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c1n(cnc1N(C(=O)N2CCCN4C(=O)N(c3ncn(c3C4=O)C)C)C)C
SMILES	CACTVS	3.370	Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12
SMILES	OpenEye OEToolkits	1.7.0	Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c(ncn4C)N(C3=O)C
Canonical SMILES	CACTVS	3.370	Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c(ncn4C)N(C3=O)C
InChI	InChI	1.03	InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
InChIKey	InChI	1.03	KEPIKAFUZRKZMT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	5025063
ChEMBL	CHEMBL1738791

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.