WFW
Summary
| Name: | benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate |
| Formula: | C24 H26 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 506.514 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[2-[6-[2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)ethylcarbamoyl]-5-oxidanyl-4-oxidanylidene-1~{H}-pyrimidin-2-yl]propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1ccccc1)NC(C)(C)C1=NC(=O)C(O)=C(N1)C(=O)NCCn1ccc2c(N)ncnc21 |
| InChI | InChI | 1.06 | InChI=1S/C24H26N8O5/c1-24(2,31-23(36)37-12-14-6-4-3-5-7-14)22-29-16(17(33)21(35)30-22)20(34)26-9-11-32-10-8-15-18(25)27-13-28-19(15)32/h3-8,10,13,33H,9,11-12H2,1-2H3,(H,26,34)(H,31,36)(H2,25,27,28)(H,29,30,35) |
| InChIKey | InChI | 1.06 | NCRFYYQIIFPHLD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(NC(=O)OCc1ccccc1)C2=NC(=O)C(=C(N2)C(=O)NCCn3ccc4c(N)ncnc34)O |
| SMILES | CACTVS | 3.385 | CC(C)(NC(=O)OCc1ccccc1)C2=NC(=O)C(=C(N2)C(=O)NCCn3ccc4c(N)ncnc34)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C1=NC(=O)C(=C(N1)C(=O)NCCn2ccc3c2ncnc3N)O)NC(=O)OCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C1=NC(=O)C(=C(N1)C(=O)NCCn2ccc3c2ncnc3N)O)NC(=O)OCc4ccccc4 |
