calcium 2-[[4-[[(6S)-2-azanyl-5-methyl-4-oxidanylidene-1,6-dihydropteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioate

Systemtic Name: calcium 2-[[4-[[(6S)-2-azanyl-5-methyl-4-oxidanylidene-1,6-dihydropteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioate Openeye Name: calcium 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6-dihydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate CAS Name: calcium 2-[[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6-dihydropteridin-6-yl]methylamino]phenyl]-oxomethyl]amino]pentanedioate IUPAC Name: calcium 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6-dihydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate Traditional Name: calcium 2-[[4-[[(6S)-2-amino-4-keto-5-methyl-1,6-dihydropteridin-6-yl]methylamino]benzoyl]amino]glutarate Formula: C20H21CaN7O6 MolecularWeight: 495.50204

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(C=NC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]

Isomeric SMILES

CN1[C@H](C=NC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]

InChI

InChI=1S/C20H23N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,9,12-13,22H,6-8H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,25,26,31);/q;+2/p-2/t12-,13?;/m0./s1