R6F
Summary
| Name: | methopterin |
| Synonyms: | N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid 10-methylfolic acid |
| Formula: | C20 H21 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 455.424 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[4-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2N=C(N)NC(=O)c2n1 |
| InChI | InChI | 1.06 | InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | HLIXOCXUWGDBNP-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(Cc1cnc2N=C(N)NC(=O)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CN(Cc1cnc2N=C(N)NC(=O)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(Cc1cnc2c(n1)C(=O)NC(=N2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(Cc1cnc2c(n1)C(=O)NC(=N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O |
