44N
Summary
| Name: | 2'-C-methyl-5'-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)adenosine |
| Formula: | C21 H30 N8 O8 S2 |
| Formal charge: | 0 |
| Formula weight: | 586.642 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-C-methyl-5'-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)adenosine |
| OpenEye OEToolkits | 1.9.2 | [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methyl-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)C(O)(C)C5O |
| InChI | InChI | 1.03 | InChI=1S/C21H30N8O8S2/c1-21(33)16(31)11(37-19(21)29-9-25-15-17(22)23-8-24-18(15)29)6-36-39(34,35)28-13(30)5-3-2-4-12-14-10(7-38-12)26-20(32)27-14/h8-12,14,16,19,31,33H,2-7H2,1H3,(H,28,30)(H2,22,23,24)(H2,26,27,32)/t10-,11+,12-,14-,16+,19+,21+/m0/s1 |
| InChIKey | InChI | 1.03 | BGUXFAITPCEERX-BKJQVYKZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(O)[C@H](O)[C@@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)O[C@H]1n4cnc5c(N)ncnc45 |
| SMILES | CACTVS | 3.385 | C[C]1(O)[CH](O)[CH](CO[S](=O)(=O)NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)O[CH]1n4cnc5c(N)ncnc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1(C(C(OC1n2cnc3c2ncnc3N)COS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O |
