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-oxobutanethioate (74)

CID 74

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 1490

pubchem_cactvs_hbond_acceptor 22

pubchem_cactvs_hbond_donor 9

pubchem_cactvs_rotatable_bond 22

pubchem_cactvs_subskeys AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH8L/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] 3-o

pubchem_iupac_cas_name 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]amino]-1

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-oxobutanet

pubchem_iupac_traditional_name 3-ketobutanethioic 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]propanoyl

pubchem_nist_inchi InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H

pubchem_cactvs_xlogp 0

pubchem_exact_mass 851.136338

pubchem_molecular_formula C₂₅H₄₀N₇O₁₈P₃S

pubchem_molecular_weight 851.607483

pubchem_openeye_can_smiles CC(=O)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

pubchem_openeye_iso_smiles CC(=O)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

pubchem_cactvs_tpsa 381

pubchem_monoisotopic_weight 851.136338

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 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 55 3 31 56 3 32 57 3 33 58 3 35 37 8 37 41 8 39 63 3

CID	74
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	1490
pubchem_cactvs_hbond_acceptor	22
pubchem_cactvs_hbond_donor	9
pubchem_cactvs_rotatable_bond	22
pubchem_cactvs_subskeys	AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH8L/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] 3-o
pubchem_iupac_cas_name	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]amino]-1
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-oxobutanet
pubchem_iupac_traditional_name	3-ketobutanethioic 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]propanoyl
pubchem_nist_inchi	InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H
pubchem_cactvs_xlogp	0
pubchem_exact_mass	851.136338
pubchem_molecular_formula	C₂₅H₄₀N₇O₁₈P₃S
pubchem_molecular_weight	851.607483
pubchem_openeye_can_smiles	CC(=O)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
pubchem_openeye_iso_smiles	CC(=O)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
pubchem_cactvs_tpsa	381
pubchem_monoisotopic_weight	851.136338
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	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 55 3 31 56 3 32 57 3 33 58 3 35 37 8 37 41 8 39 63 3