(2S)-2-[[4-[(2-azanyl-5-methanoyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid; 3-(2-chloranylphenothiazin-10-yl)-N,N-dimethyl-propan-1-amine

Systemtic Name: (2S)-2-[[4-[(2-azanyl-5-methanoyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid; 3-(2-chloranylphenothiazin-10-yl)-N,N-dimethyl-propan-1-amine Openeye Name: (2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid; 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine CAS Name: (2S)-2-[[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid; 3-(2-chloro-10-phenothiazinyl)-N,N-dimethyl-1-propanamine IUPAC Name: (2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid; 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine Traditional Name: (2S)-2-[[4-[(2-amino-5-formyl-4-keto-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]glutaric acid; 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-amine Formula: C37H42ClN9O7S MolecularWeight: 792.30348

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H23N7O7.C17H19ClN2S/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);3-4,6-9,12H,5,10-11H2,1-2H3/t12?,13-;/m0./s1