8-chloranyl-1,3-bis(cyclopropylmethyl)-7-[(3,4-dimethylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-chloranyl-1,3-bis(cyclopropylmethyl)-7-[(3,4-dimethylphenyl)methyl]purine-2,6-dione Openeye Name: 8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dimethylphenyl)methyl]purine-2,6-dione CAS Name: 8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dimethylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dimethylphenyl)methyl]purine-2,6-dione Traditional Name: 8-chloro-1,3-bis(cyclopropylmethyl)-7-(3,4-dimethylbenzyl)xanthine Formula: C22H25ClN4O2 MolecularWeight: 412.9125

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)CN2C3=C(N=C2Cl)N(C(=O)N(C3=O)CC4CC4)CC5CC5)C

Isomeric SMILES

CC1=C(C=C(C=C1)CN2C3=C(N=C2Cl)N(C(=O)N(C3=O)CC4CC4)CC5CC5)C

InChI

InChI=1S/C22H25ClN4O2/c1-13-3-4-17(9-14(13)2)12-25-18-19(24-21(25)23)26(10-15-5-6-15)22(29)27(20(18)28)11-16-7-8-16/h3-4,9,15-16H,5-8,10-12H2,1-2H3