MolDB5R demo: compound details

MolDB5R demo: details for selected entry

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2-methylbutanethioate (52)

CID 52

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 1480

pubchem_cactvs_hbond_acceptor 22

pubchem_cactvs_hbond_donor 10

pubchem_cactvs_rotatable_bond 22

pubchem_cactvs_subskeys AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADxzl1waH8L/MFxioQQdxdIKAgC0RELABUKFoVBCDWB5gyEAeRAgPNgLzACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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] 3-h

pubchem_iupac_cas_name 3-hydroxy-2-methylbutanethioic 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-oxob

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] 3-hydroxy-2-

pubchem_iupac_traditional_name 3-hydroxy-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]am

pubchem_nist_inchi InChI=1S/C26H44N7O18P3S/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/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44

pubchem_cactvs_xlogp 0

pubchem_exact_mass 867.167638

pubchem_molecular_formula C₂₆H₄₄N₇O₁₈P₃S

pubchem_molecular_weight 867.649943

pubchem_openeye_can_smiles CC(C(C)O)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(C)O)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 384

pubchem_monoisotopic_weight 867.167638

pubchem_total_charge 0

pubchem_heavy_atom_count 55

pubchem_atom_def_stereo_count 0

pubchem_atom_udef_stereo_count 7

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
39 15 3 51 21 3 33 23 3 23 35 8 23 36 8 24 36 8 24 37 8 25 35 8 25 44 8 26 41 8 26 44 8 32 34 3 35 37 8 37 41 8 49 54 3 30 6 3 31 7 3

CID	52
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	1480
pubchem_cactvs_hbond_acceptor	22
pubchem_cactvs_hbond_donor	10
pubchem_cactvs_rotatable_bond	22
pubchem_cactvs_subskeys	AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADxzl1waH8L/MFxioQQdxdIKAgC0RELABUKFoVBCDWB5gyEAeRAgPNgLzACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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] 3-h
pubchem_iupac_cas_name	3-hydroxy-2-methylbutanethioic 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-oxob
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] 3-hydroxy-2-
pubchem_iupac_traditional_name	3-hydroxy-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]am
pubchem_nist_inchi	InChI=1S/C26H44N7O18P3S/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/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44
pubchem_cactvs_xlogp	0
pubchem_exact_mass	867.167638
pubchem_molecular_formula	C₂₆H₄₄N₇O₁₈P₃S
pubchem_molecular_weight	867.649943
pubchem_openeye_can_smiles	CC(C(C)O)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(C)O)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	384
pubchem_monoisotopic_weight	867.167638
pubchem_total_charge	0
pubchem_heavy_atom_count	55
pubchem_atom_def_stereo_count	0
pubchem_atom_udef_stereo_count	7
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	39 15 3 51 21 3 33 23 3 23 35 8 23 36 8 24 36 8 24 37 8 25 35 8 25 44 8 26 41 8 26 44 8 32 34 3 35 37 8 37 41 8 49 54 3 30 6 3 31 7 3