I55
Summary
| Name: | [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E})-[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-3,3~{a},5,6,7,7~{a}-hexahydro-1~{H}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-(2-azanylethanoylamino)-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate |
| Formula: | C15 H25 N7 O8 |
| Formal charge: | 0 |
| Formula weight: | 431.401 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E})-[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-3,3~{a},5,6,7,7~{a}-hexahydro-1~{H}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-(2-azanylethanoylamino)-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H25N7O8/c16-1-6(25)19-9-10(26)11(30-14(17)28)5(3-23)29-13(9)22-15-20-7-4(24)2-18-12(27)8(7)21-15/h4-5,7-11,13,23-24,26H,1-3,16H2,(H2,17,28)(H,18,27)(H,19,25)(H2,20,21,22)/t4-,5-,7-,8+,9-,10+,11+,13-/m1/s1 |
| InChIKey | InChI | 1.03 | CSLHSYMCGVEZTI-JJYCVBLVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1N=C2N[C@@H]3[C@H](O)CNC(=O)[C@H]3N2 |
| SMILES | CACTVS | 3.385 | NCC(=O)N[CH]1[CH](O)[CH](OC(N)=O)[CH](CO)O[CH]1N=C2N[CH]3[CH](O)CNC(=O)[CH]3N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@H]([C@@H]2[C@@H](C(=O)N1)N/C(=N/[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)CN)/N2)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C2C(C(=O)N1)NC(=NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CN)N2)O |
