methyl (2S)-2-[3-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)propylamino]-3-[4-[3-(dimethylamino)propoxy]phenyl]propanoate

Systemtic Name: methyl (2S)-2-[3-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)propylamino]-3-[4-[3-(dimethylamino)propoxy]phenyl]propanoate Openeye Name: methyl (2S)-2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]-3-[4-[3-(dimethylamino)propoxy]phenyl]propanoate CAS Name: (2S)-2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]-3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid methyl ester IUPAC Name: methyl (2S)-2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]-3-[4-[3-(dimethylamino)propoxy]phenyl]propanoate Traditional Name: (2S)-2-[3-(6-amino-2-butoxy-8-keto-7H-purin-9-yl)propylamino]-3-[4-[3-(dimethylamino)propoxy]phenyl]propionic acid methyl ester Formula: C27H41N7O5 MolecularWeight: 543.65834

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCCNC(CC3=CC=C(C=C3)OCCCN(C)C)C(=O)OC

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCCN[C@@H](CC3=CC=C(C=C3)OCCCN(C)C)C(=O)OC

InChI

InChI=1S/C27H41N7O5/c1-5-6-16-39-26-31-23(28)22-24(32-26)34(27(36)30-22)15-7-13-29-21(25(35)37-4)18-19-9-11-20(12-10-19)38-17-8-14-33(2)3/h9-12,21,29H,5-8,13-18H2,1-4H3,(H,30,36)(H2,28,31,32)/t21-/m0/s1