A1H1A
Summary
| Name: | Haemophilus influenzae type b (Hib) DP2 oligosaccharide |
| Synonyms: | [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
| Formula: | C20 H40 O23 P2 |
| Formal charge: | 0 |
| Formula weight: | 710.465 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H40O23P2/c21-1-7(24)13(28)9(26)5-38-45(35,36)43-18-12(3-23)41-20(16(18)31)37-4-8(25)14(29)10(27)6-39-44(33,34)42-17-11(2-22)40-19(32)15(17)30/h7-32H,1-6H2,(H,33,34)(H,35,36)/t7-,8-,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+/m0/s1 |
| InChIKey | InChI | 1.06 | HIDLWJXKOHQXBH-VBFGRUPISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]1[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]2[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@@H]1CO |
| SMILES | CACTVS | 3.385 | OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH](OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]2[CH](O)[CH](O)O[CH]2CO)O[CH]1CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CO[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(O1)O)O)OP(=O)(O)OCC(C(C(COC2C(C(C(O2)CO)OP(=O)(O)OCC(C(C(CO)O)O)O)O)O)O)O)O |
