CID | 53 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 1530 |
pubchem_cactvs_hbond_acceptor | 22 |
pubchem_cactvs_hbond_donor | 9 |
pubchem_cactvs_rotatable_bond | 22 |
pubchem_cactvs_subskeys | AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADxzl1waH8L/MFxioQYdxdIKAgC0RELABUKFoVBCDWBpoyEAeRAgPFgLzACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== |
pubchem_iupac_openeye_name | S-[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]ethyl] 2-m |
pubchem_iupac_cas_name | 2-methyl-3-oxobutanethioic acid S-[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 |
pubchem_iupac_systematic_name | S-[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]ethyl] 2-methyl-3-o |
pubchem_iupac_traditional_name | 3-keto-2-methyl-butanethioic acid S-[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 |
pubchem_nist_inchi | InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44 |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 865.151988 |
pubchem_molecular_formula | C26H42N7O18P3S |
pubchem_molecular_weight | 865.634063 |
pubchem_openeye_can_smiles | CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O |
pubchem_openeye_iso_smiles | CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O |
pubchem_cactvs_tpsa | 381 |
pubchem_monoisotopic_weight | 865.151988 |
pubchem_total_charge | 0 |
pubchem_heavy_atom_count | 55 |
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 | 60 |
pubchem_bondannotations | 23 35 8
23 36 8
24 36 8
24 37 8
25 35 8
25 44 8
26 41 8
26 44 8
30 56 3
31 57 3
32 58 3
33 59 3
35 37 8
37 41 8
39 64 3
51 91 3 |