| CID | 84 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 1610 |
| pubchem_cactvs_hbond_acceptor | 24 |
| pubchem_cactvs_hbond_donor | 11 |
| pubchem_cactvs_rotatable_bond | 24 |
| pubchem_cactvs_subskeys | AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADlzl1waH+L/MFxioQQfxfIKAgC0RELABUKFoVBCDWB5gyEAeRAgPNgLzACD6NgILAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | 5-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfa |
| pubchem_iupac_cas_name | 5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethylt |
| pubchem_iupac_systematic_name | 5-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-hy |
| pubchem_iupac_traditional_name | 5-[2-[3-[[4-[[(5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylthio]-3-hydro |
| pubchem_nist_inchi | InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 911.157467 |
| pubchem_molecular_formula | C27H44N7O20P3S |
| pubchem_molecular_weight | 911.659443 |
| pubchem_openeye_can_smiles | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O |
| pubchem_openeye_iso_smiles | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O |
| pubchem_cactvs_tpsa | 421 |
| pubchem_monoisotopic_weight | 911.157467 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 58 |
| pubchem_atom_def_stereo_count | 0 |
| pubchem_atom_udef_stereo_count | 6 |
| pubchem_bond_def_stereo_count | 0 |
| pubchem_bond_udef_stereo_count | 0 |
| pubchem_isotopic_atom_count | 0 |
| pubchem_component_count | 1 |
| pubchem_cactvs_tauto_count | 12 |
| pubchem_bondannotations | 25 37 8
25 38 8
26 38 8
26 39 8
27 37 8
27 46 8
28 42 8
28 46 8
32 59 3
33 60 3
34 61 3
35 62 3
37 39 8
39 42 8
41 67 3
50 54 3 |
