A1L25
Summary
| Name: | (2~{S})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]-3-methyl-phenyl]carbonylamino]pentanedioic acid |
| Formula: | C18 H21 N7 O7 |
| Formal charge: | 0 |
| Formula weight: | 447.402 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]-3-methyl-phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H21N7O7/c1-7-6-8(14(28)21-10(16(30)31)4-5-11(26)27)2-3-9(7)22-18(32)23-12-13(19)24-17(20)25-15(12)29/h2-3,6,10H,4-5H2,1H3,(H,21,28)(H,26,27)(H,30,31)(H2,22,23,32)(H5,19,20,24,25,29)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | IIRDXYBDXIIREK-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(ccc1NC(=O)NC2=C(N)N=C(N)NC2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cc(ccc1NC(=O)NC2=C(N)N=C(N)NC2=O)C(=O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1NC(=O)NC2=C(N=C(NC2=O)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1NC(=O)NC2=C(N=C(NC2=O)N)N)C(=O)NC(CCC(=O)O)C(=O)O |
