OED
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-methoxyphenyl]acetic acid |
| Formula: | C23 H21 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 447.443 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-methoxyphenyl]acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]-4-methoxy-phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C4c3c(ncc3Cc1ccc(cc1)C(=O)Nc2cc(ccc2CC(O)=O)OC)N=C(N4)N |
| InChI | InChI | 1.03 | InChI=1S/C23H21N5O5/c1-33-16-7-6-14(9-18(29)30)17(10-16)26-21(31)13-4-2-12(3-5-13)8-15-11-25-20-19(15)22(32)28-23(24)27-20/h2-7,10-11H,8-9H2,1H3,(H,26,31)(H,29,30)(H4,24,25,27,28,32) |
| InChIKey | InChI | 1.03 | UOZOJZZNBFZRTI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1 |
| SMILES | CACTVS | 3.385 | COc1ccc(CC(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)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(c(c1)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)CC(=O)O |
