OFJ
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-carbamoylbenzoic acid |
| Formula: | C22 H18 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 446.416 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-carbamoylbenzoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-aminocarbonyl-2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c14c(c(cn1)Cc2ccc(cc2)C(Nc3c(C(=O)O)ccc(C(N)=O)c3)=O)C(NC(=N4)N)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H18N6O5/c23-17(29)12-5-6-14(21(32)33)15(8-12)26-19(30)11-3-1-10(2-4-11)7-13-9-25-18-16(13)20(31)28-22(24)27-18/h1-6,8-9H,7H2,(H2,23,29)(H,26,30)(H,32,33)(H4,24,25,27,28,31) |
| InChIKey | InChI | 1.03 | ZFQOKUXSWWJOFS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1 |
| SMILES | CACTVS | 3.385 | NC(=O)c1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C(=O)N |
