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-methylbut-2-enethioate (98)

CID 99

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 1500

pubchem_cactvs_hbond_acceptor 21

pubchem_cactvs_hbond_donor 9

pubchem_cactvs_rotatable_bond 21

pubchem_cactvs_subskeys AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH8L/MFxioQydzdIKAgC0RELABWKFoVFCDWBpAyUAeRAgPFgLzASDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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-m

pubchem_iupac_cas_name 3-methyl-2-butenethioic 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]am

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-methylbut-

pubchem_iupac_traditional_name 3-methylbut-2-enethioic 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]prop

pubchem_nist_inchi InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,4

pubchem_cactvs_xlogp 0

pubchem_exact_mass 849.157073

pubchem_molecular_formula C₂₆H₄₂N₇O₁₇P₃S

pubchem_molecular_weight 849.634663

pubchem_openeye_can_smiles CC(=CC(=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)C

pubchem_openeye_iso_smiles CC(=CC(=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)C

pubchem_cactvs_tpsa 364

pubchem_monoisotopic_weight 849.157073

pubchem_total_charge 0

pubchem_heavy_atom_count 54

pubchem_atom_def_stereo_count 0

pubchem_atom_udef_stereo_count 5

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
22 34 8 22 35 8 23 35 8 23 36 8 24 34 8 24 43 8 25 40 8 25 43 8 29 55 3 30 56 3 31 57 3 32 58 3 34 36 8 36 40 8 38 63 3

CID	99
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	1500
pubchem_cactvs_hbond_acceptor	21
pubchem_cactvs_hbond_donor	9
pubchem_cactvs_rotatable_bond	21
pubchem_cactvs_subskeys	AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH8L/MFxioQydzdIKAgC0RELABWKFoVFCDWBpAyUAeRAgPFgLzASDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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-m
pubchem_iupac_cas_name	3-methyl-2-butenethioic 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]am
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-methylbut-
pubchem_iupac_traditional_name	3-methylbut-2-enethioic 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]prop
pubchem_nist_inchi	InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,4
pubchem_cactvs_xlogp	0
pubchem_exact_mass	849.157073
pubchem_molecular_formula	C₂₆H₄₂N₇O₁₇P₃S
pubchem_molecular_weight	849.634663
pubchem_openeye_can_smiles	CC(=CC(=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)C
pubchem_openeye_iso_smiles	CC(=CC(=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)C
pubchem_cactvs_tpsa	364
pubchem_monoisotopic_weight	849.157073
pubchem_total_charge	0
pubchem_heavy_atom_count	54
pubchem_atom_def_stereo_count	0
pubchem_atom_udef_stereo_count	5
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	22 34 8 22 35 8 23 35 8 23 36 8 24 34 8 24 43 8 25 40 8 25 43 8 29 55 3 30 56 3 31 57 3 32 58 3 34 36 8 36 40 8 38 63 3