FB0
Summary
| Name: | (2R,3S,4S)-5-({[(acetylcarbamoyl)amino]methyl}[(3S,4R)-6-amino-3,4-dimethylhexyl]amino)-2,3,4-trihydroxypentyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| Formula: | C27 H49 N9 O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 801.677 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3S,4S)-5-({[(acetylcarbamoyl)amino]methyl}[(3S,4R)-6-amino-3,4-dimethylhexyl]amino)-2,3,4-trihydroxypentyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.7.0 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-[[(3S,4R)-6-azanyl-3,4-dimethyl-hexyl]-[(ethanoylcarbamoylamino)methyl]amino]-2,3,4-trihydroxy-pentyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(=O)NCN(CCC(C)C(C)CCN)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](CCN)[C@@H](C)CCN(CNC(=O)NC(C)=O)C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.370 | C[CH](CCN)[CH](C)CCN(CNC(=O)NC(C)=O)C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H](CCN)[C@@H](C)CCN(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)O)O)CNC(=O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(CCN)C(C)CCN(CC(C(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O)O)O)CNC(=O)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C27H49N9O15P2/c1-14(4-6-28)15(2)5-7-35(12-33-27(43)34-16(3)37)8-17(38)21(40)18(39)9-48-52(44,45)51-53(46,47)49-10-19-22(41)23(42)26(50-19)36-13-32-20-24(29)30-11-31-25(20)36/h11,13-15,17-19,21-23,26,38-42H,4-10,12,28H2,1-3H3,(H,44,45)(H,46,47)(H2,29,30,31)(H2,33,34,37,43)/t14-,15+,17+,18-,19-,21+,22-,23-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | GXAQOPQBDYJNIO-CCGDWWFSSA-N |
