D9D
Summary
| Name: | (1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol |
| Formula: | C16 H24 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 340.372 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-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-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC2C(C3COC(C2N1CCOCC1)O3)NCc4oc(CO)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C16H24N2O6/c19-8-11-2-1-10(23-11)7-17-13-12-9-22-16(24-12)14(15(13)20)18-3-5-21-6-4-18/h1-2,12-17,19-20H,3-9H2/t12-,13-,14-,15+,16-/m1/s1 |
| InChIKey | InChI | 1.03 | QPKSUNGYGHKTGL-DGXTUMSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCc1oc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4)cc1 |
| SMILES | CACTVS | 3.385 | OCc1oc(CN[CH]2[CH]3CO[CH](O3)[CH]([CH]2O)N4CCOCC4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(oc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(oc1CNC2C3COC(O3)C(C2O)N4CCOCC4)CO |
