(2S)-2-[[4-[[2,4-bis(azanyl)-7-methyl-7H-pyrimido[4,5-b][1,4]thiazin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid

Systemtic Name: (2S)-2-[[4-[[2,4-bis(azanyl)-7-methyl-7H-pyrimido[4,5-b][1,4]thiazin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[4-[(2,4-diamino-7-methyl-7H-pyrimido[4,5-b][1,4]thiazin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[4-[(2,4-diamino-7-methyl-7H-pyrimido[4,5-b][1,4]thiazin-6-yl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[4-[(2,4-diamino-7-methyl-7H-pyrimido[4,5-b][1,4]thiazin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[4-[(2,4-diamino-7-methyl-7H-pyrimido[4,5-b][1,4]thiazin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid Formula: C21H25N7O5S MolecularWeight: 487.5321

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=NC2=C(N=C(N=C2S1)N)N)CN(C)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

CC1C(=NC2=C(N=C(N=C2S1)N)N)CN(C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C21H25N7O5S/c1-10-14(24-16-17(22)26-21(23)27-19(16)34-10)9-28(2)12-5-3-11(4-6-12)18(31)25-13(20(32)33)7-8-15(29)30/h3-6,10,13H,7-9H2,1-2H3,(H,25,31)(H,29,30)(H,32,33)(H4,22,23,26,27)/t10?,13-/m0/s1