8-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione

Systemtic Name: 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione Openeye Name: 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione CAS Name: 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(4-morpholin-4-iumyl)ethyl]-3-propylpurine-2,6-dione IUPAC Name: 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propylpurine-2,6-dione Traditional Name: 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-xanthine Formula: C22H28N5O5+ MolecularWeight: 442.48822

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC4=C(C=C3)OCCO4)CC[NH+]5CCOCC5

Isomeric SMILES

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC4=C(C=C3)OCCO4)CC[NH+]5CCOCC5

InChI

InChI=1S/C22H27N5O5/c1-2-5-27-20-18(21(28)24-22(27)29)26(7-6-25-8-10-30-11-9-25)19(23-20)15-3-4-16-17(14-15)32-13-12-31-16/h3-4,14H,2,5-13H2,1H3,(H,24,28,29)/p+1