8-chloranyl-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

Systemtic Name: 8-chloranyl-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione Openeye Name: 8-chloro-1-(1-isoquinolylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione CAS Name: 8-chloro-1-(1-isoquinolinylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione IUPAC Name: 8-chloro-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione Traditional Name: 8-chloro-1-(1-isoquinolylmethyl)-3-methyl-7-(3-methylbut-2-enyl)xanthine Formula: C21H20ClN5O2 MolecularWeight: 409.8688

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1Cl)N(C(=O)N(C2=O)CC3=NC=CC4=CC=CC=C43)C)C

Isomeric SMILES

CC(=CCN1C2=C(N=C1Cl)N(C(=O)N(C2=O)CC3=NC=CC4=CC=CC=C43)C)C

InChI

InChI=1S/C21H20ClN5O2/c1-13(2)9-11-26-17-18(24-20(26)22)25(3)21(29)27(19(17)28)12-16-15-7-5-4-6-14(15)8-10-23-16/h4-10H,11-12H2,1-3H3