J49
Summary
| Name: | (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid |
| Synonyms: | (4-(3-(4-amino-6-hydroxypyrimidin-5-yl)ureido)benzoyl)-L-glutamic acid |
| Formula: | C17 H18 N6 O7 |
| Formal charge: | 0 |
| Formula weight: | 418.361 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H18N6O7/c18-13-12(15(27)20-7-19-13)23-17(30)21-9-3-1-8(2-4-9)14(26)22-10(16(28)29)5-6-11(24)25/h1-4,7,10H,5-6H2,(H,22,26)(H,24,25)(H,28,29)(H2,21,23,30)(H3,18,19,20,27)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | OUMOQELZARCDHX-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc(O)c1NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | Nc1ncnc(O)c1NC(=O)Nc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)Nc2c(ncnc2O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)Nc2c(ncnc2O)N |
