MolDB5R demo: compound details

MolDB5R demo: details for selected entry

[[3-(2-amino-7,8-dihydroxy-4-oxo-1,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (27)

CID 27

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 1020

pubchem_cactvs_hbond_acceptor 19

pubchem_cactvs_hbond_donor 10

pubchem_cactvs_rotatable_bond 9

pubchem_cactvs_subskeys AAADceBzvAMAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAHgAUCCAACBzhgAYBAALQAxCoQQVwdISAAAEAAAAhAAC4AECBUAIAgAAEQAAPAAIBAEDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

pubchem_iupac_openeye_name [[3-(2-amino-7,8-dihydroxy-4-oxo-1,7-dihydropteridin-6-yl)-2,3-dihydroxy-propoxy]-hydroxy-phosphoryl] phosphono hydrogen phosphate

pubchem_iupac_cas_name [[3-(2-amino-7,8-dihydroxy-4-oxo-1,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

pubchem_iupac_systematic_name [[3-(2-azanyl-7,8-dihydroxy-4-oxo-1,7-dihydropteridin-6-yl)-2,3-dihydroxy-propoxy]-hydroxy-phosphoryl] phosphono hydrogen phosphate

pubchem_iupac_traditional_name [[3-(2-amino-7,8-dihydroxy-4-keto-1,7-dihydropteridin-6-yl)-2,3-dihydroxy-propoxy]-hydroxy-phosphoryl] phosphono hydrogen phosphate

pubchem_nist_inchi InChI=1S/C9H16N5O15P3/c10-9-12-6-4(7(17)13-9)11-3(8(18)14(6)19)5(16)2(15)1-27-31(23,24)29-32(25,26)28-30(20,21)22/h2,5,8,15-16,18-19H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,10,12,13,17)

pubchem_cactvs_xlogp 0

pubchem_exact_mass 526.985574

pubchem_molecular_formula C₉H₁₆N₅O₁₅P₃

pubchem_molecular_weight 527.169123

pubchem_openeye_can_smiles C(C(C(C1=NC2=C(NC(=NC2=O)N)N(C1O)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O

pubchem_openeye_iso_smiles C(C(C(C1=NC2=C(NC(=NC2=O)N)N(C1O)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O

pubchem_cactvs_tpsa 324

pubchem_monoisotopic_weight 526.985574

pubchem_total_charge 0

pubchem_heavy_atom_count 32

pubchem_atom_def_stereo_count 0

pubchem_atom_udef_stereo_count 3

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 72

pubchem_bondannotations
21 29 8 21 32 8 22 31 8 22 32 8 24 33 3 25 34 3 27 35 3 29 30 8 30 31 8

CID	27
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	1020
pubchem_cactvs_hbond_acceptor	19
pubchem_cactvs_hbond_donor	10
pubchem_cactvs_rotatable_bond	9
pubchem_cactvs_subskeys	AAADceBzvAMAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAHgAUCCAACBzhgAYBAALQAxCoQQVwdISAAAEAAAAhAAC4AECBUAIAgAAEQAAPAAIBAEDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name	[[3-(2-amino-7,8-dihydroxy-4-oxo-1,7-dihydropteridin-6-yl)-2,3-dihydroxy-propoxy]-hydroxy-phosphoryl] phosphono hydrogen phosphate
pubchem_iupac_cas_name	[[3-(2-amino-7,8-dihydroxy-4-oxo-1,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
pubchem_iupac_systematic_name	[[3-(2-azanyl-7,8-dihydroxy-4-oxo-1,7-dihydropteridin-6-yl)-2,3-dihydroxy-propoxy]-hydroxy-phosphoryl] phosphono hydrogen phosphate
pubchem_iupac_traditional_name	[[3-(2-amino-7,8-dihydroxy-4-keto-1,7-dihydropteridin-6-yl)-2,3-dihydroxy-propoxy]-hydroxy-phosphoryl] phosphono hydrogen phosphate
pubchem_nist_inchi	InChI=1S/C9H16N5O15P3/c10-9-12-6-4(7(17)13-9)11-3(8(18)14(6)19)5(16)2(15)1-27-31(23,24)29-32(25,26)28-30(20,21)22/h2,5,8,15-16,18-19H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,10,12,13,17)
pubchem_cactvs_xlogp	0
pubchem_exact_mass	526.985574
pubchem_molecular_formula	C₉H₁₆N₅O₁₅P₃
pubchem_molecular_weight	527.169123
pubchem_openeye_can_smiles	C(C(C(C1=NC2=C(NC(=NC2=O)N)N(C1O)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
pubchem_openeye_iso_smiles	C(C(C(C1=NC2=C(NC(=NC2=O)N)N(C1O)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
pubchem_cactvs_tpsa	324
pubchem_monoisotopic_weight	526.985574
pubchem_total_charge	0
pubchem_heavy_atom_count	32
pubchem_atom_def_stereo_count	0
pubchem_atom_udef_stereo_count	3
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	72
pubchem_bondannotations	21 29 8 21 32 8 22 31 8 22 32 8 24 33 3 25 34 3 27 35 3 29 30 8 30 31 8