(2S)-1-[4-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)butyl]pyrrolidine-2-carboxylic acid; (E)-but-2-enedioic acid

Systemtic Name: (2S)-1-[4-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)butyl]pyrrolidine-2-carboxylic acid; (E)-but-2-enedioic acid Openeye Name: (2S)-1-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl]pyrrolidine-2-carboxylic acid; fumaric acid CAS Name: (2S)-1-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl]-2-pyrrolidinecarboxylic acid; (E)-2-butenedioic acid IUPAC Name: (2S)-1-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl]pyrrolidine-2-carboxylic acid; (E)-but-2-enedioic acid Traditional Name: (2S)-1-[4-(6-amino-2-butoxy-8-keto-7H-purin-9-yl)butyl]proline; fumaric acid Formula: C22H32N6O8 MolecularWeight: 508.52488

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCCCN3CCCC3C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCCCN3CCC[C@H]3C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H28N6O4.C4H4O4/c1-2-3-11-28-17-21-14(19)13-15(22-17)24(18(27)20-13)10-5-4-8-23-9-6-7-12(23)16(25)26;5-3(6)1-2-4(7)8/h12H,2-11H2,1H3,(H,20,27)(H,25,26)(H2,19,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1