I5M
Summary
| Name: | 5'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2S)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine |
| Formula: | C27 H44 N9 O11 P S2 |
| Formal charge: | 0 |
| Formula weight: | 765.796 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2S)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-~{N}-[3-[2-[(1~{S})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfamoyl]-1-[(2~{S})-pyrrolidin-2-yl]ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-phosphooxy-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CCCN1 |
| InChI | InChI | 1.03 | InChI=1S/C27H44N9O11PS2/c1-27(2,12-46-48(42)43)22(40)25(41)31-7-5-18(37)30-8-9-49-17(15-4-3-6-29-15)11-50(44,45)35-10-16-20(38)21(39)26(47-16)36-14-34-19-23(28)32-13-33-24(19)36/h13-17,20-22,26,29,35,38-40H,3-12H2,1-2H3,(H,30,37)(H,31,41)(H2,28,32,33)/t15-,16+,17+,20+,21+,22-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | UUZQPBPCNSKBOR-LCZLERPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](=O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H]4CCCN4 |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](=O)=O)[CH](O)C(=O)NCCC(=O)NCCS[CH](C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH]4CCCN4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)=O)[C@H](C(=O)NCCC(=O)NCCS[C@H](CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@@H]4CCCN4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)=O)C(C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C4CCCN4)O |
