azepane; 7-[3,3-bis(oxidanyl)propyl]-3-methyl-8-piperidin-1-yl-purine-2,6-dione

Systemtic Name: azepane; 7-[3,3-bis(oxidanyl)propyl]-3-methyl-8-piperidin-1-yl-purine-2,6-dione Openeye Name: azepane; 7-(3,3-dihydroxypropyl)-3-methyl-8-(1-piperidyl)purine-2,6-dione CAS Name: azepane; 7-(3,3-dihydroxypropyl)-3-methyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: azepane; 7-(3,3-dihydroxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: azepane; 7-(3,3-dihydroxypropyl)-3-methyl-8-piperidino-xanthine Formula: C20H34N6O4 MolecularWeight: 422.52176

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCC(O)O.C1CCCNCC1

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCC(O)O.C1CCCNCC1

InChI

InChI=1S/C14H21N5O4.C6H13N/c1-17-11-10(12(22)16-14(17)23)19(8-5-9(20)21)13(15-11)18-6-3-2-4-7-18;1-2-4-6-7-5-3-1/h9,20-21H,2-8H2,1H3,(H,16,22,23);7H,1-6H2