[4-(2-azanyl-3-methyl-pentanoyl)oxy-2-[(2-azanyl-6-oxidanylidene-3H-purin-9-yl)methyl]butyl] docosanoate

Systemtic Name: [4-(2-azanyl-3-methyl-pentanoyl)oxy-2-[(2-azanyl-6-oxidanylidene-3H-purin-9-yl)methyl]butyl] docosanoate Openeye Name: [4-(2-amino-3-methyl-pentanoyl)oxy-2-[(2-amino-6-oxo-3H-purin-9-yl)methyl]butyl] docosanoate CAS Name: docosanoic acid [4-(2-amino-3-methyl-1-oxopentoxy)-2-[(2-amino-6-oxo-3H-purin-9-yl)methyl]butyl] ester IUPAC Name: [4-(2-amino-3-methylpentanoyl)oxy-2-[(2-amino-6-oxo-3H-purin-9-yl)methyl]butyl] docosanoate Traditional Name: behenic acid [2-[(2-amino-6-keto-3H-purin-9-yl)methyl]-4-(2-amino-3-methyl-pentanoyl)oxy-butyl] ester Formula: C38H68N6O5 MolecularWeight: 688.98372

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CCOC(=O)C(C(C)CC)N)CN1C=NC2=C1NC(=NC2=O)N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CCOC(=O)C(C(C)CC)N)CN1C=NC2=C1NC(=NC2=O)N

InChI

InChI=1S/C38H68N6O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32(45)49-28-31(25-26-48-37(47)33(39)30(3)5-2)27-44-29-41-34-35(44)42-38(40)43-36(34)46/h29-31,33H,4-28,39H2,1-3H3,(H3,40,42,43,46)