methyl 3-[4-(6-azanyl-2-butoxy-8-methoxy-purin-9-yl)butylcarbamoylamino]benzoate

Systemtic Name: methyl 3-[4-(6-azanyl-2-butoxy-8-methoxy-purin-9-yl)butylcarbamoylamino]benzoate Openeye Name: methyl 3-[4-(6-amino-2-butoxy-8-methoxy-purin-9-yl)butylcarbamoylamino]benzoate CAS Name: 3-[[[4-(6-amino-2-butoxy-8-methoxy-9-purinyl)butylamino]-oxomethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butylcarbamoylamino]benzoate Traditional Name: 3-[4-(6-amino-2-butoxy-8-methoxy-purin-9-yl)butylcarbamoylamino]benzoic acid methyl ester Formula: C23H31N7O5 MolecularWeight: 485.53614

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H31N7O5/c1-4-5-13-35-22-28-18(24)17-19(29-22)30(23(27-17)34-3)12-7-6-11-25-21(32)26-16-10-8-9-15(14-16)20(31)33-2/h8-10,14H,4-7,11-13H2,1-3H3,(H2,24,28,29)(H2,25,26,32)