[4-(2-azanyl-3-methyl-pentanoyl)oxy-2-[(2-azanylpurin-9-yl)methyl]butyl] docosanoate

Systemtic Name: [4-(2-azanyl-3-methyl-pentanoyl)oxy-2-[(2-azanylpurin-9-yl)methyl]butyl] docosanoate Openeye Name: [4-(2-amino-3-methyl-pentanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] docosanoate CAS Name: docosanoic acid [4-(2-amino-3-methyl-1-oxopentoxy)-2-[(2-amino-9-purinyl)methyl]butyl] ester IUPAC Name: [4-(2-amino-3-methylpentanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] docosanoate Traditional Name: behenic acid [4-(2-amino-3-methyl-pentanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] ester Formula: C38H68N6O4 MolecularWeight: 672.98432

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CCOC(=O)C(C(C)CC)N)CN1C=NC2=CN=C(N=C21)N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CCOC(=O)C(C(C)CC)N)CN1C=NC2=CN=C(N=C21)N

InChI

InChI=1S/C38H68N6O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34(45)48-29-32(25-26-47-37(46)35(39)31(3)5-2)28-44-30-42-33-27-41-38(40)43-36(33)44/h27,30-32,35H,4-26,28-29,39H2,1-3H3,(H2,40,41,43)