7-chloranyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one; 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine

Systemtic Name: 7-chloranyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one; 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine Openeye Name: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one; 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine CAS Name: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one; 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine IUPAC Name: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one; 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine Traditional Name: 2-aminoethylamine; 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one; theophylline Formula: C25H29ClN8O3 MolecularWeight: 525.00256

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N

Isomeric SMILES

CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N

InChI

InChI=1S/C16H13ClN2O.C7H8N4O2.C2H8N2/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2-9H,10H2,1H3;3H,1-2H3,(H,8,9);1-4H2