B6M
Summary
| Name: | (1R,2S,3S,4R,6R)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-L-altropyranosyl)-beta-L-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-allopyranoside |
| Formula: | C23 H45 N5 O14 |
| Formal charge: | 0 |
| Formula weight: | 615.628 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,3S,4R,6R)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-L-altropyranosyl)-beta-L-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-allopyranoside |
| OpenEye OEToolkits | 2.0.6 | (2~{S},3~{R},4~{R},5~{R},6~{S})-2-(aminomethyl)-5-azanyl-6-[(2~{S},3~{R},4~{R},5~{R})-5-[(1~{S},2~{R},3~{R},5~{R},6~{S})-3,5-bis(azanyl)-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(OC(C(C(C1N)O)O)CO)OC2C(CC(N)C(C2OC3OC(C(C3O)OC4C(N)C(C(C(CN)O4)O)O)CO)O)N |
| InChI | InChI | 1.03 | InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6-,7+,8-,9+,10-,11-,12+,13+,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | UOZODPSAJZTQNH-JMVAARTISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]2CO)O[C@H]3[C@@H](O)[C@H](N)C[C@@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4N)[C@H](N)[C@@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | NC[CH]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4N)[CH](N)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1[C@H]([C@@H]([C@@H]([C@@H]([C@@H]1N)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@@H]3[C@@H]([C@H]([C@@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)CN)O)O)N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N |
