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| Ligand ID | AJQ |
| InChI | InChI=1S/C21H29N10O15P3S3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(44-19)3-52-48(40,41)46-49(42,50)45-47(38,39)51-2-6-10(32)12(34)18(43-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,50)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-,49-/m1/s1 |
| InChIKey | UOUACWJATBZTPY-ACTLBPNMSA-O |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CSP(=O)(O)OP(=O)(OP(=O)(O)SCC4C(C(C(O4)n5cnc6c5NC(=NC6=O)N)O)O)S)O)O | | OpenEye OEToolkits 2.0.6 | C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CSP(=O)(O)O[P@@](=O)(OP(=O)(O)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5NC(=NC6=O)N)O)O)S)O)O | | CACTVS 3.385 | C[n+]1cn([C@@H]2O[C@H](CS[P](O)(=O)O[P@@](S)(=O)O[P](O)(=O)SC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)N=C(N)Nc45)[C@@H](O)[C@H]2O)c6N=C(N)NC(=O)c16 | | CACTVS 3.385 | C[n+]1cn([CH]2O[CH](CS[P](O)(=O)O[P](S)(=O)O[P](O)(=O)SC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH](O)[CH]2O)c6N=C(N)NC(=O)c16 |
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| Formula | C21 H30 N10 O15 P3 S3 |
| Name | [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5osy Chain B Residue 401
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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