A1ER0
Summary
| Name: | N-[5-[[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]-2-azanyl-ethanamide |
| Formula: | C24 H34 Cl N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 536.024 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[5-[[4-[[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-3-methoxy-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]-2-azanyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H34ClN7O5/c1-31(2)7-8-32(3)17-6-5-14(9-16(17)29-20(33)10-26)28-24-27-11-15(25)23(30-24)37-19-13-36-21-18(34-4)12-35-22(19)21/h5-6,9,11,18-19,21-22H,7-8,10,12-13,26H2,1-4H3,(H,29,33)(H,27,28,30)/t18-,19-,21-,22-/m1/s1 |
| InChIKey | InChI | 1.06 | MSCASMOGANVWIT-UGESXGAOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)Oc3nc(Nc4ccc(N(C)CCN(C)C)c(NC(=O)CN)c4)ncc3Cl |
| SMILES | CACTVS | 3.385 | CO[CH]1CO[CH]2[CH](CO[CH]12)Oc3nc(Nc4ccc(N(C)CCN(C)C)c(NC(=O)CN)c4)ncc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)CCN(C)c1ccc(cc1NC(=O)CN)Nc2ncc(c(n2)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CCN(C)c1ccc(cc1NC(=O)CN)Nc2ncc(c(n2)OC3COC4C3OCC4OC)Cl |
