A1EUU
Summary
| Name: | (2R,3R,4S,5R)-2-[6-azanyl-2-[2-(6-bromanyl-1H-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
| Synonyms: | MRS3997 |
| Formula: | C20 H21 Br N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 505.322 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-2-[2-(6-bromanyl-1~{H}-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H21BrN6O5/c21-10-1-2-11-9(6-23-12(11)5-10)3-4-31-20-25-17(22)14-18(26-20)27(8-24-14)19-16(30)15(29)13(7-28)32-19/h1-2,5-6,8,13,15-16,19,23,28-30H,3-4,7H2,(H2,22,25,26)/t13-,15-,16-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | OXLUZSPXALFOBX-NVQRDWNXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc4n(cnc14)[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O |
| SMILES | CACTVS | 3.385 | Nc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc4n(cnc14)[CH]5O[CH](CO)[CH](O)[CH]5O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Br)[nH]cc2CCOc3nc(c4c(n3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Br)[nH]cc2CCOc3nc(c4c(n3)n(cn4)C5C(C(C(O5)CO)O)O)N |
