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] 2-methylbutanethioate (54)

CID 54

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 1450

pubchem_cactvs_hbond_acceptor 21

pubchem_cactvs_hbond_donor 9

pubchem_cactvs_rotatable_bond 22

pubchem_cactvs_subskeys AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADxzl1waH8L/MFxioQQdxdIKAgC0RELABUKFoVBCDWBpgyEAeRAgPFgLzACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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-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-oxobutyl]amino

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-methylbuta

pubchem_iupac_traditional_name 2-methylbutanethioic 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]propano

pubchem_nist_inchi InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44

pubchem_cactvs_xlogp 0

pubchem_exact_mass 851.172723

pubchem_molecular_formula C₂₆H₄₄N₇O₁₇P₃S

pubchem_molecular_weight 851.650543

pubchem_openeye_can_smiles CCC(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 CCC(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 364

pubchem_monoisotopic_weight 851.172723

pubchem_total_charge 0

pubchem_heavy_atom_count 54

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
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 49 88 3

CID	54
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	1450
pubchem_cactvs_hbond_acceptor	21
pubchem_cactvs_hbond_donor	9
pubchem_cactvs_rotatable_bond	22
pubchem_cactvs_subskeys	AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADxzl1waH8L/MFxioQQdxdIKAgC0RELABUKFoVBCDWBpgyEAeRAgPFgLzACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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-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-oxobutyl]amino
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-methylbuta
pubchem_iupac_traditional_name	2-methylbutanethioic 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]propano
pubchem_nist_inchi	InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44
pubchem_cactvs_xlogp	0
pubchem_exact_mass	851.172723
pubchem_molecular_formula	C₂₆H₄₄N₇O₁₇P₃S
pubchem_molecular_weight	851.650543
pubchem_openeye_can_smiles	CCC(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	CCC(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	364
pubchem_monoisotopic_weight	851.172723
pubchem_total_charge	0
pubchem_heavy_atom_count	54
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	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 49 88 3