ZPF
Summary
Name: | N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide |
Formula: | C9 H15 N O6 |
Formal charge: | 0 |
Formula weight: | 233.218 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (non-preferred name) |
OpenEye OEToolkits | 2.0.4 | ~{N}-[(1~{S},2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-7,8-dioxabicyclo[3.2.1]octan-2-yl]ethanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C2(C(C1(COC(O1)C2NC(=O)C)CO)O)O |
InChI | InChI | 1.03 | InChI=1S/C9H15NO6/c1-4(12)10-5-6(13)7(14)9(2-11)3-15-8(5)16-9/h5-8,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6-,7-,8+,9+/m1/s1 |
InChIKey | InChI | 1.03 | HXIYAFJXGOVJDG-HXLXBVJFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@]2(CO)CO[C@H]1O2 |
SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](O)[C]2(CO)CO[CH]1O2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(=O)N[C@@H]1[C@H]([C@H]([C@@]2(CO[C@H]1O2)CO)O)O |
SMILES | OpenEye OEToolkits | 2.0.4 | CC(=O)NC1C(C(C2(COC1O2)CO)O)O |