[3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)butyl] (E)-docos-13-enoate

Systemtic Name: [3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)butyl] (E)-docos-13-enoate Openeye Name: [3-[(2-amino-3-methyl-butanoyl)oxymethyl]-4-(2-amino-6-oxo-3H-purin-9-yl)butyl] (E)-docos-13-enoate CAS Name: (E)-13-docosenoic 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] (E)-docos-13-enoate Traditional Name: (E)-docos-13-enoic acid [3-[(2-amino-6-keto-3H-purin-9-yl)methyl]-4-(2-amino-3-methyl-butanoyl)oxy-butyl] ester Formula: C37H64N6O5 MolecularWeight: 672.94126

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCC(CN1C=NC2=C1NC(=NC2=O)N)COC(=O)C(C(C)C)N

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCCC(CN1C=NC2=C1NC(=NC2=O)N)COC(=O)C(C(C)C)N

InChI

InChI=1S/C37H64N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(44)47-25-24-30(27-48-36(46)32(38)29(2)3)26-43-28-40-33-34(43)41-37(39)42-35(33)45/h11-12,28-30,32H,4-10,13-27,38H2,1-3H3,(H3,39,41,42,45)/b12-11+