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-methylpropanethioate (87)

CID 88

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 1450

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-methylpropanethioic 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-oxo

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-propanethioic 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]a

pubchem_nist_inchi InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H

pubchem_cactvs_xlogp 0

pubchem_exact_mass 853.151988

pubchem_molecular_formula C₂₅H₄₂N₇O₁₈P₃S

pubchem_molecular_weight 853.623363

pubchem_openeye_can_smiles CC(CO)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(CO)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 853.151988

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
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 51 90 3

CID	88
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	1450
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-methylpropanethioic 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-oxo
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-propanethioic 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]a
pubchem_nist_inchi	InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H
pubchem_cactvs_xlogp	0
pubchem_exact_mass	853.151988
pubchem_molecular_formula	C₂₅H₄₂N₇O₁₈P₃S
pubchem_molecular_weight	853.623363
pubchem_openeye_can_smiles	CC(CO)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(CO)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	853.151988
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	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 51 90 3