D6D
Summary
Name: | (1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol |
Formula: | C11 H20 N2 O4 |
Formal charge: | 0 |
Formula weight: | 244.287 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name) |
OpenEye OEToolkits | 2.0.6 | (1~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-4-[(2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | OCC3CCCN3C1C2OCC(C(C1O)N)O2 |
InChI | InChI | 1.03 | InChI=1S/C11H20N2O4/c12-8-7-5-16-11(17-7)9(10(8)15)13-3-1-2-6(13)4-14/h6-11,14-15H,1-5,12H2/t6-,7+,8+,9+,10-,11+/m0/s1 |
InChIKey | InChI | 1.03 | NMTUCAAUKBQRDV-ZESFFYIMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1[C@H](O)[C@H]([C@@H]2OC[C@H]1O2)N3CCC[C@H]3CO |
SMILES | CACTVS | 3.385 | N[CH]1[CH](O)[CH]([CH]2OC[CH]1O2)N3CCC[CH]3CO |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1C[C@H](N(C1)[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O)CO |
SMILES | OpenEye OEToolkits | 2.0.6 | C1CC(N(C1)C2C(C(C3COC2O3)N)O)CO |