5-[[3,4-dimethoxy-5-[2-(4-phosphonatophenyl)ethynyl]phenyl]methyl]pyrimidine-2,4-diamine

Systemtic Name: 5-[[3,4-dimethoxy-5-[2-(4-phosphonatophenyl)ethynyl]phenyl]methyl]pyrimidine-2,4-diamine Openeye Name: 5-[[3,4-dimethoxy-5-[2-(4-phosphonatophenyl)ethynyl]phenyl]methyl]pyrimidine-2,4-diamine CAS Name: 5-[[3,4-dimethoxy-5-[2-(4-phosphonatophenyl)ethynyl]phenyl]methyl]pyrimidine-2,4-diamine IUPAC Name: 5-[[3,4-dimethoxy-5-[2-(4-phosphonatophenyl)ethynyl]phenyl]methyl]pyrimidine-2,4-diamine Traditional Name: [2-amino-5-[3,4-dimethoxy-5-[2-(4-phosphonatophenyl)ethynyl]benzyl]pyrimidin-4-yl]amine Formula: C21H19N4O5P-2 MolecularWeight: 438.373121

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)C#CC3=CC=C(C=C3)P(=O)([O-])[O-])OC

Isomeric SMILES

COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)C#CC3=CC=C(C=C3)P(=O)([O-])[O-])OC

InChI

InChI=1S/C21H21N4O5P/c1-29-18-11-14(10-16-12-24-21(23)25-20(16)22)9-15(19(18)30-2)6-3-13-4-7-17(8-5-13)31(26,27)28/h4-5,7-9,11-12H,10H2,1-2H3,(H2,26,27,28)(H4,22,23,24,25)/p-2