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Summary Geometry Related PDB entries

WDD

Summary

Name:	1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione
Formula:	C13 H20 N6 O3
Formal charge:	0
Formula weight:	308.336 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits	2.0.7	1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-7~{H}-purine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Nc1nc2c(n1)C(=O)N(C)C(N2C)=O)CN3CCOCC3
InChI	InChI	1.03	InChI=1S/C13H20N6O3/c1-17-10-9(11(20)18(2)13(17)21)15-12(16-10)14-3-4-19-5-7-22-8-6-19/h3-8H2,1-2H3,(H2,14,15,16)
InChIKey	InChI	1.03	BAASUQZVWLHLKR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C)c2nc(NCCN3CCOCC3)[nH]c2C1=O
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2nc(NCCN3CCOCC3)[nH]c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2c([nH]c(n2)NCCN3CCOCC3)C(=O)N(C1=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c([nH]c(n2)NCCN3CCOCC3)C(=O)N(C1=O)C

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