OEA
Summary
| Name: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxybenzoic acid |
| Formula: | C22 H19 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 433.417 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxybenzoic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]-4-methoxy-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(ccc1Cc3c2C(=O)NC(=Nc2nc3)N)C(Nc4cc(OC)ccc4C(O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H19N5O5/c1-32-14-6-7-15(21(30)31)16(9-14)25-19(28)12-4-2-11(3-5-12)8-13-10-24-18-17(13)20(29)27-22(23)26-18/h2-7,9-10H,8H2,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29) |
| InChIKey | InChI | 1.03 | IXAPCYKVLYGBPQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1 |
| SMILES | CACTVS | 3.385 | COc1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(c(c1)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(c(c1)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)C(=O)O |
