U6K
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R})-2-[(4~{a}~{S},7~{a}~{S})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol |
| Formula: | C20 H23 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 397.428 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R})-2-[(4~{a}~{S},7~{a}~{S})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H23N5O4/c21-18-13-5-7-25(19(13)24-10-23-18)20-17(27)16(26)15(29-20)9-28-12-4-3-11-2-1-6-22-14(11)8-12/h1-8,10,13,15-20,26-27H,9,21H2,(H,23,24)/t13-,15+,16+,17+,18+,19-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | ZIYBQKLKBCWPQZ-AUENAHFOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H]1N=CN[C@@H]2[C@H]1C=CN2[C@@H]3O[C@H](COc4ccc5cccnc5c4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | N[CH]1N=CN[CH]2[CH]1C=CN2[CH]3O[CH](COc4ccc5cccnc5c4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2ccc(cc2nc1)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=C[C@@H]5[C@H]4NC=NC5N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2ccc(cc2nc1)OCC3C(C(C(O3)N4C=CC5C4NC=NC5N)O)O |
