4T8
Summary
| Name: | 5'-({[(2R,3R)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-hydroxybutyl]sulfonyl}amino)-5'-deoxyadenosine |
| Formula: | C25 H44 N9 O12 P S2 |
| Formal charge: | 0 |
| Formula weight: | 757.774 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-({[(2R,3R)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-hydroxybutyl]sulfonyl}amino)-5'-deoxyadenosine |
| OpenEye OEToolkits | 1.9.2 | [(3R)-4-[[3-[2-[(2R,3R)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfamoyl]-3-azanyl-4-oxidanyl-butan-2-yl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphite |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(OCC(C(C(NCCC(NCCSC(CS(NCC3C(O)C(O)C(n2c1ncnc(c1nc2)N)O3)(=O)=O)C(N)CO)=O)=O)O)(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C25H44N9O12PS2/c1-25(2,10-45-47(41)42)20(39)23(40)29-4-3-16(36)28-5-6-48-15(13(26)8-35)9-49(43,44)33-7-14-18(37)19(38)24(46-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,35,37-39,41-42H,3-10,26H2,1-2H3,(H,28,36)(H,29,40)(H2,27,30,31)/t13-,14-,15+,18-,19-,20+,24-/m1/s1 |
| InChIKey | InChI | 1.03 | XODIDRLLFHEJAC-ARLJHQDSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(COP(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](N)CO |
| SMILES | CACTVS | 3.385 | CC(C)(COP(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](N)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | 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](CO)N)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(COP(O)O)C(C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(CO)N)O |
