disodium (2S)-2-[[4-[[2,4-bis(azanyl)-5-methyl-quinazolin-6-yl]methylamino]phenyl]carbonylamino]butanedioate

Systemtic Name: disodium (2S)-2-[[4-[[2,4-bis(azanyl)-5-methyl-quinazolin-6-yl]methylamino]phenyl]carbonylamino]butanedioate Openeye Name: disodium (2S)-2-[[4-[(2,4-diamino-5-methyl-quinazolin-6-yl)methylamino]benzoyl]amino]butanedioate CAS Name: disodium (2S)-2-[[[4-[(2,4-diamino-5-methyl-6-quinazolinyl)methylamino]phenyl]-oxomethyl]amino]butanedioate IUPAC Name: disodium (2S)-2-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate Traditional Name: disodium (2S)-2-[[4-[(2,4-diamino-5-methyl-quinazolin-6-yl)methylamino]benzoyl]amino]succinate Formula: C21H20N6Na2O5 MolecularWeight: 482.40024

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC=C(C=C3)C(=O)NC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C21H22N6O5.2Na/c1-10-12(4-7-14-17(10)18(22)27-21(23)26-14)9-24-13-5-2-11(3-6-13)19(30)25-15(20(31)32)8-16(28)29;;/h2-7,15,24H,8-9H2,1H3,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27);;/q;2*+1/p-2/t15-;;/m0../s1