H5O
Summary
| Name: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol |
| Formula: | C26 H27 F3 N8 O6 S |
| Formal charge: | 0 |
| Formula weight: | 636.603 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-5-methoxy-6-[(3~{R},4~{R},5~{S})-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H27F3N8O6S/c1-41-25-22(37-7-16(32-35-37)12-2-14(27)21(29)15(28)3-12)24(40)19(8-38)43-26(25)44-20-10-42-9-18(23(20)39)36-6-17(33-34-36)13-4-30-11-31-5-13/h2-7,11,18-20,22-26,38-40H,8-10H2,1H3/t18-,19+,20+,22-,23+,24-,25+,26-/m0/s1 |
| InChIKey | InChI | 1.03 | XUWUKOCAMCFANQ-COQUQQDQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[C@@H]4COC[C@@H]([C@H]4O)n5cc(nn5)c6cncnc6 |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[CH]4COC[CH]([CH]4O)n5cc(nn5)c6cncnc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1S[C@@H]2COC[C@@H]([C@H]2O)n3cc(nn3)c4cncnc4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC1C(C(C(OC1SC2COCC(C2O)n3cc(nn3)c4cncnc4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F |
