5IA
Summary
| Name: | 2-{[(2S)-6-[(Z)-(1-{[(2R,3R,4R,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-4-hydroxy-2-sulfanyloxolan-3-yl]oxy}tetradecylidene)amino]-2-{[(benzyloxy)carbonyl]amino}hexanoyl]amino}-N,N,N-triethylethan-1-aminium (non-preferred name) |
| Formula: | C51 H86 N9 O16 P2 S |
| Formal charge: | 1 |
| Formula weight: | 1175.292 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(2S)-6-[(Z)-(1-{[(2R,3R,4R,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-4-hydroxy-2-sulfanyloxolan-3-yl]oxy}tetradecylidene)amino]-2-{[(benzyloxy)carbonyl]amino}hexanoyl]amino}-N,N,N-triethylethan-1-aminium (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | 2-[[(2~{S})-6-[(~{Z})-1-[(2~{R},3~{R},4~{R},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-2-sulfanyl-oxolan-3-yl]oxytetradecylideneamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl-triethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(S)C(O/C(=N\CCCCC(NC(=O)OCc3ccccc3)C(=O)NCC[N+](CC)(CC)CC)CCCCCCCCCCCCC)C2O)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C51H85N9O16P2S/c1-5-9-10-11-12-13-14-15-16-17-21-27-40(53-28-23-22-26-37(48(64)54-29-30-60(6-2,7-3)8-4)58-51(65)70-31-36-24-19-18-20-25-36)75-45-43(62)39(74-50(45)79)33-72-78(68,69)76-77(66,67)71-32-38-42(61)44(63)49(73-38)59-35-57-41-46(52)55-34-56-47(41)59/h18-20,24-25,34-35,37-39,42-45,49-50,61-63H,5-17,21-23,26-33H2,1-4H3,(H6-,52,54,55,56,58,64,65,66,67,68,69,79)/p+1/b53-40-/t37-,38+,39+,42+,43+,44+,45+,49+,50+/m0/s1 |
| InChIKey | InChI | 1.03 | NDEIYVWRFNKRPD-LQYQRRKDSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCC(O[C@H]1[C@@H](S)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O)=NCCCC[C@H](NC(=O)OCc5ccccc5)C(=O)NCC[N+](CC)(CC)CC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCC(O[CH]1[CH](S)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O)=NCCCC[CH](NC(=O)OCc5ccccc5)C(=O)NCC[N+](CC)(CC)CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCC/C(=N/CCCC[C@@H](C(=O)NCC[N+](CC)(CC)CC)NC(=O)OCc1ccccc1)/O[C@@H]2[C@@H]([C@H](O[C@@H]2S)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCC(=NCCCCC(C(=O)NCC[N+](CC)(CC)CC)NC(=O)OCc1ccccc1)OC2C(C(OC2S)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O |
