HRA
Summary
| Name: | 1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol |
| Formula: | C25 H23 Cl N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 478.928 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol |
| OpenEye OEToolkits | 2.0.6 | (2-chloranyl-4-phenoxy-phenyl)-[4-[[(3~{R},6~{S})-6-(hydroxymethyl)oxan-3-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CC(CO)OCC1Nc5c4c(C(c3ccc(Oc2ccccc2)cc3Cl)=O)cnc4ncn5 |
| InChI | InChI | 1.03 | InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | JSFCZQSJQXFJDS-QAPCUYQASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1CC[C@H](CO1)Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23 |
| SMILES | CACTVS | 3.385 | OC[CH]1CC[CH](CO1)Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)Oc2ccc(c(c2)Cl)C(=O)c3c[nH]c4c3c(ncn4)N[C@@H]5CC[C@H](OC5)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)Oc2ccc(c(c2)Cl)C(=O)c3c[nH]c4c3c(ncn4)NC5CCC(OC5)CO |
