MolDB5R demo: compound details

MolDB5R demo: details for selected entry

6-[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]ethylsulfanyl]-4,6-dioxohexanoic acid (93)

CID 94

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 1630

pubchem_cactvs_hbond_acceptor 24

pubchem_cactvs_hbond_donor 10

pubchem_cactvs_rotatable_bond 25

pubchem_cactvs_subskeys AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH+L/MFxioQYfxfIKAgC0RELABUKFoVBCDWBpoyEAeRAgPFgLzACH7eAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

pubchem_iupac_openeye_name 6-[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 6-[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 6-[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]-4,6-

pubchem_iupac_traditional_name 6-[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]-4,6-dik

pubchem_nist_inchi InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42

pubchem_cactvs_xlogp 0

pubchem_exact_mass 909.141817

pubchem_molecular_formula C₂₇H₄₂N₇O₂₀P₃S

pubchem_molecular_weight 909.643563

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(=O)CCC(=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(=O)CCC(=O)O)O

pubchem_cactvs_tpsa 418

pubchem_monoisotopic_weight 909.141817

pubchem_total_charge 0

pubchem_heavy_atom_count 58

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 60

pubchem_bondannotations
25 37 8 25 38 8 26 38 8 26 39 8 27 37 8 27 46 8 28 43 8 28 46 8 32 59 3 33 60 3 34 61 3 35 62 3 37 39 8 39 43 8 41 67 3

CID	94
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	1630
pubchem_cactvs_hbond_acceptor	24
pubchem_cactvs_hbond_donor	10
pubchem_cactvs_rotatable_bond	25
pubchem_cactvs_subskeys	AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH+L/MFxioQYfxfIKAgC0RELABUKFoVBCDWBpoyEAeRAgPFgLzACH7eAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name	6-[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	6-[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	6-[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]-4,6-
pubchem_iupac_traditional_name	6-[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]-4,6-dik
pubchem_nist_inchi	InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42
pubchem_cactvs_xlogp	0
pubchem_exact_mass	909.141817
pubchem_molecular_formula	C₂₇H₄₂N₇O₂₀P₃S
pubchem_molecular_weight	909.643563
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(=O)CCC(=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(=O)CCC(=O)O)O
pubchem_cactvs_tpsa	418
pubchem_monoisotopic_weight	909.141817
pubchem_total_charge	0
pubchem_heavy_atom_count	58
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	60
pubchem_bondannotations	25 37 8 25 38 8 26 38 8 26 39 8 27 37 8 27 46 8 28 43 8 28 46 8 32 59 3 33 60 3 34 61 3 35 62 3 37 39 8 39 43 8 41 67 3