ZNB
Summary
| Name: | 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide |
| Formula: | C22 H25 Br N14 O7 S |
| Formal charge: | 0 |
| Formula weight: | 709.492 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-8-yl}sulfanyl)-N-{[(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}acetamide (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | 2-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(O)C(C\N=[N+]=[N-])OC1n1c2ncnc(N)c2nc1SCC(=O)NCC1OC(n2c(Br)nc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C22H25BrN14O7S/c23-21-33-9-15(24)28-4-30-17(9)36(21)19-13(41)11(39)6(43-19)1-27-8(38)3-45-22-34-10-16(25)29-5-31-18(10)37(22)20-14(42)12(40)7(44-20)2-32-35-26/h4-7,11-14,19-20,39-42H,1-3H2,(H,27,38)(H2,24,28,30)(H2,25,29,31)/t6-,7-,11-,12-,13-,14-,19-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | WFFKQQMGOXMIGR-ZOUOOXKVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n([C@@H]3O[C@H](CNC(=O)CSc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O)c(Br)nc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n([CH]3O[CH](CNC(=O)CSc4nc5c(N)ncnc5n4[CH]6O[CH](CN=[N+]=[N-])[CH](O)[CH]6O)[CH](O)[CH]3O)c(Br)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(c(n2)SCC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4c5c(c(ncn5)N)nc4Br)O)O)[C@H]6[C@@H]([C@@H]([C@H](O6)CN=[N+]=[N-])O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(c(n2)SCC(=O)NCC3C(C(C(O3)n4c5c(c(ncn5)N)nc4Br)O)O)C6C(C(C(O6)CN=[N+]=[N-])O)O)N |
