XHT
Summary
| Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name) |
| Formula: | C40 H46 N12 O17 P2 S |
| Formal charge: | 0 |
| Formula weight: | 1060.876 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1nnc(NC(=O)c2cccc(c2)C2CC(O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)C4O)C4=NC(=O)NC(=O)C432)s1 |
| InChI | InChI | 1.06 | InChI=1S/C40H46N12O17P2S/c1-16-7-22-23(8-17(16)2)52-27(55)10-21(19-5-4-6-20(9-19)34(59)45-39-49-48-18(3)72-39)40(52)36(46-38(61)47-37(40)60)50(22)11-24(53)29(56)25(54)12-66-70(62,63)69-71(64,65)67-13-26-30(57)31(58)35(68-26)51-15-44-28-32(41)42-14-43-33(28)51/h4-9,14-15,21,24-27,29-31,35,53-58H,10-13H2,1-3H3,(H,62,63)(H,64,65)(H2,41,42,43)(H,45,49,59)(H,47,60,61)/t21-,24+,25+,26-,27-,29-,30-,31-,35-,40+/m1/s1 |
| InChIKey | InChI | 1.06 | JRKGMKMIFCZHIM-MLZWWOTBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc(NC(=O)c2cccc(c2)[C@H]3C[C@@H](O)N4c5cc(C)c(C)cc5N(C[C@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)C9=NC(=O)NC(=O)[C@@]349)nn1 |
| SMILES | CACTVS | 3.385 | Cc1sc(NC(=O)c2cccc(c2)[CH]3C[CH](O)N4c5cc(C)c(C)cc5N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)C9=NC(=O)NC(=O)[C]349)nn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1C)N3[C@@H](C[C@@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@H]([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)Nc9nnc(s9)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)Nc9nnc(s9)C)O |
