[3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanylpurin-9-yl)butyl] (E)-hexadec-9-enoate

Systemtic Name: [3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanylpurin-9-yl)butyl] (E)-hexadec-9-enoate Openeye Name: [3-[(2-amino-3-methyl-butanoyl)oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-hexadec-9-enoate CAS Name: (E)-9-hexadecenoic acid [3-[(2-amino-3-methyl-1-oxobutoxy)methyl]-4-(2-amino-9-purinyl)butyl] ester IUPAC Name: [3-[(2-amino-3-methylbutanoyl)oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-hexadec-9-enoate Traditional Name: (E)-hexadec-9-enoic acid [3-[(2-amino-3-methyl-butanoyl)oxymethyl]-4-(2-aminopurin-9-yl)butyl] ester Formula: C31H52N6O4 MolecularWeight: 572.78238

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC=CCCCCCCCC(=O)OCCC(CN1C=NC2=CN=C(N=C21)N)COC(=O)C(C(C)C)N

Isomeric SMILES

CCCCCC/C=C/CCCCCCCC(=O)OCCC(CN1C=NC2=CN=C(N=C21)N)COC(=O)C(C(C)C)N

InChI

InChI=1S/C31H52N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(38)40-19-18-25(22-41-30(39)28(32)24(2)3)21-37-23-35-26-20-34-31(33)36-29(26)37/h9-10,20,23-25,28H,4-8,11-19,21-22,32H2,1-3H3,(H2,33,34,36)/b10-9+