[3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)butyl] icosanoate

Systemtic Name: [3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)butyl] icosanoate Openeye Name: [3-[(2-amino-3-methyl-butanoyl)oxymethyl]-4-(2-amino-6-oxo-3H-purin-9-yl)butyl] icosanoate CAS Name: eicosanoic acid [3-[(2-amino-3-methyl-1-oxobutoxy)methyl]-4-(2-amino-6-oxo-3H-purin-9-yl)butyl] ester IUPAC Name: [3-[(2-amino-3-methylbutanoyl)oxymethyl]-4-(2-amino-6-oxo-3H-purin-9-yl)butyl] icosanoate Traditional Name: arachidic acid [3-[(2-amino-6-keto-3H-purin-9-yl)methyl]-4-(2-amino-3-methyl-butanoyl)oxy-butyl] ester Formula: C35H62N6O5 MolecularWeight: 646.90398

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCC(=O)OCCC(CN1C=NC2=C1NC(=NC2=O)N)COC(=O)C(C(C)C)N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCCC(CN1C=NC2=C1NC(=NC2=O)N)COC(=O)C(C(C)C)N

InChI

InChI=1S/C35H62N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(42)45-23-22-28(25-46-34(44)30(36)27(2)3)24-41-26-38-31-32(41)39-35(37)40-33(31)43/h26-28,30H,4-25,36H2,1-3H3,(H3,37,39,40,43)