A1MBJ
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R})-2-[4-azanyl-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
| Formula: | C21 H22 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 442.488 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-azanyl-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H22N4O5S/c1-9-3-10-5-14(31-18(10)12(4-9)29-2)11-6-25(20-15(11)19(22)23-8-24-20)21-17(28)16(27)13(7-26)30-21/h3-6,8,13,16-17,21,26-28H,7H2,1-2H3,(H2,22,23,24)/t13-,16-,17-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | ABQUBKHJAWASBM-TXRZWFJJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(C)cc2cc(sc12)c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c5ncnc(N)c35 |
| SMILES | CACTVS | 3.385 | COc1cc(C)cc2cc(sc12)c3cn([CH]4O[CH](CO)[CH](O)[CH]4O)c5ncnc(N)c35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2cc(sc2c(c1)OC)c3cn(c4c3c(ncn4)N)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2cc(sc2c(c1)OC)c3cn(c4c3c(ncn4)N)C5C(C(C(O5)CO)O)O |
