44M
Summary
Name: | 2'-azido-2',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine |
Formula: | C20 H28 N12 O6 S2 |
Formal charge: | 0 |
Formula weight: | 596.643 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2'-azido-2',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine |
OpenEye OEToolkits | 1.9.2 | 5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-oxidanyl-oxolan-2-yl]methylsulfamoyl]pentanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | [N-]=[N+]=N/C3C(C(CNS(NC(CCCCC2C1C(NC(N1)=O)CS2)=O)(=O)=O)OC3n5c4c(c(N)ncn4)nc5)O |
InChI | InChI | 1.03 | InChI=1S/C20H28N12O6S2/c21-17-15-18(24-7-23-17)32(8-25-15)19-14(29-31-22)16(34)10(38-19)5-26-40(36,37)30-12(33)4-2-1-3-11-13-9(6-39-11)27-20(35)28-13/h7-11,13-14,16,19,26,34H,1-6H2,(H,30,33)(H2,21,23,24)(H2,27,28,35)/t9-,10+,11-,13-,14+,16+,19+/m0/s1 |
InChIKey | InChI | 1.03 | ADVDUOWDPHQFNE-FALSPVJTSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3N=[N+]=[N-] |
SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3N=[N+]=[N-] |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)N=[N+]=[N-])N |
SMILES | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)N=[N+]=[N-])N |