MolDB5R demo: compound details

MolDB5R demo: details for selected entry

[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,4-dihydroxy-3-methyl-3-phosphonooxybutyl) hydrogen phosphate (60)

CID 60

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 1050

pubchem_cactvs_hbond_acceptor 18

pubchem_cactvs_hbond_donor 9

pubchem_cactvs_rotatable_bond 13

pubchem_cactvs_subskeys AAADceBzPgMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAADFThgAYDAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

pubchem_iupac_openeye_name [[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2,4-dihydroxy-3-methyl-3-phosphonooxy-butyl) hydrogen phosphate

pubchem_iupac_cas_name [[5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] (2,4-dihydroxy-3-methyl-3-phosphonooxybutyl) hydrogen phosphate

pubchem_iupac_systematic_name [[5-(4-azanyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2,4-dihydroxy-3-methyl-3-phosphonooxy-butyl) hydrogen phosphate

pubchem_iupac_traditional_name [[5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2,4-dihydroxy-3-methyl-3-phosphonooxy-butyl) hydrogen phosphate

pubchem_nist_inchi InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)

pubchem_cactvs_xlogp 0

pubchem_exact_mass 601.047506

pubchem_molecular_formula C₁₄H₂₆N₃O₁₇P₃

pubchem_molecular_weight 601.287423

pubchem_openeye_can_smiles CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O

pubchem_openeye_iso_smiles CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O

pubchem_cactvs_tpsa 318

pubchem_monoisotopic_weight 601.047506

pubchem_total_charge 0

pubchem_heavy_atom_count 37

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 3

pubchem_bondannotations
31 11 3 27 21 3 21 30 8 21 32 8 22 32 8 22 37 8 26 28 3 29 35 3 30 36 8 36 37 8 24 5 3 25 6 3

CID	60
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	1050
pubchem_cactvs_hbond_acceptor	18
pubchem_cactvs_hbond_donor	9
pubchem_cactvs_rotatable_bond	13
pubchem_cactvs_subskeys	AAADceBzPgMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAADFThgAYDAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name	[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2,4-dihydroxy-3-methyl-3-phosphonooxy-butyl) hydrogen phosphate
pubchem_iupac_cas_name	[[5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] (2,4-dihydroxy-3-methyl-3-phosphonooxybutyl) hydrogen phosphate
pubchem_iupac_systematic_name	[[5-(4-azanyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2,4-dihydroxy-3-methyl-3-phosphonooxy-butyl) hydrogen phosphate
pubchem_iupac_traditional_name	[[5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2,4-dihydroxy-3-methyl-3-phosphonooxy-butyl) hydrogen phosphate
pubchem_nist_inchi	InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)
pubchem_cactvs_xlogp	0
pubchem_exact_mass	601.047506
pubchem_molecular_formula	C₁₄H₂₆N₃O₁₇P₃
pubchem_molecular_weight	601.287423
pubchem_openeye_can_smiles	CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O
pubchem_openeye_iso_smiles	CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O
pubchem_cactvs_tpsa	318
pubchem_monoisotopic_weight	601.047506
pubchem_total_charge	0
pubchem_heavy_atom_count	37
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	3
pubchem_bondannotations	31 11 3 27 21 3 21 30 8 21 32 8 22 32 8 22 37 8 26 28 3 29 35 3 30 36 8 36 37 8 24 5 3 25 6 3