4-azanylhex-5-enoic acid; 3,7-dimethyl-1-(5-oxidanylidenehexyl)purine-2,6-dione

Systemtic Name: 4-azanylhex-5-enoic acid; 3,7-dimethyl-1-(5-oxidanylidenehexyl)purine-2,6-dione Openeye Name: 4-aminohex-5-enoic acid; 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione CAS Name: 4-amino-5-hexenoic acid; 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione IUPAC Name: 4-aminohex-5-enoic acid; 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione Traditional Name: 4-aminohex-5-enoic acid; 1-(5-ketohexyl)-3,7-dimethyl-xanthine Formula: C19H29N5O5 MolecularWeight: 407.46406

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C.C=CC(CCC(=O)O)N

Isomeric SMILES

CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C.C=CC(CCC(=O)O)N

InChI

InChI=1S/C13H18N4O3.C6H11NO2/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-2-5(7)3-4-6(8)9/h8H,4-7H2,1-3H3;2,5H,1,3-4,7H2,(H,8,9)