8-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-(2-methoxyethyl)-3-propyl-purine-2,6-dione

Systemtic Name: 8-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-(2-methoxyethyl)-3-propyl-purine-2,6-dione Openeye Name: 8-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-(2-methoxyethyl)-3-propyl-purine-2,6-dione CAS Name: 8-[(1,3-benzoxazol-2-ylthio)methyl]-7-(2-methoxyethyl)-3-propylpurine-2,6-dione IUPAC Name: 8-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-(2-methoxyethyl)-3-propylpurine-2,6-dione Traditional Name: 8-[(1,3-benzoxazol-2-ylthio)methyl]-7-(2-methoxyethyl)-3-propyl-xanthine Formula: C19H21N5O4S MolecularWeight: 415.46614

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4O3)CCOC

Isomeric SMILES

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4O3)CCOC

InChI

InChI=1S/C19H21N5O4S/c1-3-8-24-16-15(17(25)22-18(24)26)23(9-10-27-2)14(21-16)11-29-19-20-12-6-4-5-7-13(12)28-19/h4-7H,3,8-11H2,1-2H3,(H,22,25,26)