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

Systemtic Name: 8-azanyl-1,3-bis(cyclopropylmethyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione Openeye Name: 8-amino-1,3-bis(cyclopropylmethyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione CAS Name: 8-amino-1,3-bis(cyclopropylmethyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione IUPAC Name: 8-amino-1,3-bis(cyclopropylmethyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione Traditional Name: 8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrobenzyl)xanthine Formula: C20H22N6O4 MolecularWeight: 410.42648

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1CN2C3=C(C(=O)N(C2=O)CC4CC4)N(C(=N3)N)CC5=CC=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

C1CC1CN2C3=C(C(=O)N(C2=O)CC4CC4)N(C(=N3)N)CC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C20H22N6O4/c21-19-22-17-16(23(19)9-14-5-7-15(8-6-14)26(29)30)18(27)25(11-13-3-4-13)20(28)24(17)10-12-1-2-12/h5-8,12-13H,1-4,9-11H2,(H2,21,22)