8-(7-bromanyl-1,3-benzodioxol-5-yl)-7-(2-methoxyethyl)-3-propyl-purine-2,6-dione

Systemtic Name: 8-(7-bromanyl-1,3-benzodioxol-5-yl)-7-(2-methoxyethyl)-3-propyl-purine-2,6-dione Openeye Name: 8-(7-bromo-1,3-benzodioxol-5-yl)-7-(2-methoxyethyl)-3-propyl-purine-2,6-dione CAS Name: 8-(7-bromo-1,3-benzodioxol-5-yl)-7-(2-methoxyethyl)-3-propylpurine-2,6-dione IUPAC Name: 8-(7-bromo-1,3-benzodioxol-5-yl)-7-(2-methoxyethyl)-3-propylpurine-2,6-dione Traditional Name: 8-(7-bromo-1,3-benzodioxol-5-yl)-7-(2-methoxyethyl)-3-propyl-xanthine Formula: C18H19BrN4O5 MolecularWeight: 451.27126

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC4=C(C(=C3)Br)OCO4)CCOC

Isomeric SMILES

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC4=C(C(=C3)Br)OCO4)CCOC

InChI

InChI=1S/C18H19BrN4O5/c1-3-4-23-16-13(17(24)21-18(23)25)22(5-6-26-2)15(20-16)10-7-11(19)14-12(8-10)27-9-28-14/h7-8H,3-6,9H2,1-2H3,(H,21,24,25)