3-[4-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)butylcarbamoylamino]benzoic acid

Systemtic Name: 3-[4-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)butylcarbamoylamino]benzoic acid Openeye Name: 3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylcarbamoylamino]benzoic acid CAS Name: 3-[[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylcarbamoylamino]benzoic acid Traditional Name: 3-[4-(6-amino-2-butoxy-8-keto-7H-purin-9-yl)butylcarbamoylamino]benzoic acid Formula: C21H27N7O5 MolecularWeight: 457.48298

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCCCNC(=O)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCCCNC(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C21H27N7O5/c1-2-3-11-33-20-26-16(22)15-17(27-20)28(21(32)25-15)10-5-4-9-23-19(31)24-14-8-6-7-13(12-14)18(29)30/h6-8,12H,2-5,9-11H2,1H3,(H,25,32)(H,29,30)(H2,22,26,27)(H2,23,24,31)