8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane)

C142H166BrCl7N20O16P2Pd — CID 159481497

IUPAC8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane)
SMILESC.C.C.C#CCO.CCCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(C#CCO)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(CCCO)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(CCCOCC)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCOCCCc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H29ClN4O3.C21H27ClN4O4.C20H25ClN4O3.C20H21ClN4O3.2C18H15P.C17H18BrClN4O2.C3H4O.3CH4.2ClH.Pd/c1-4-6-13-26-21(28)19-20(25(3)22(26)29)24-18(8-7-14-30-5-2)27(19)15-16-9-11-17(23)12-10-16;1-3-30-13-4-6-17-23-19-18(26(17)14-15-7-9-16(22)10-8-15)20(28)25(11-5-12-27)21(29)24(19)2;2*1-3-4-11-24-19(27)17-18(23(2)20(24)28)22-16(6-5-12-26)25(17)13-14-7-9-15(21)10-8-14;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-9-22-15(24)13-14(21(2)17(22)25)20-16(18)23(13)10-11-5-7-12(19)8-6-11;1-2-3-4;;;;;;/h9-12H,4-8,13-15H2,1-3H3;7-10,27H,3-6,11-14H2,1-2H3;7-10,26H,3-6,11-13H2,1-2H3;7-10,26H,3-4,11-13H2,1-2H3;2*1-15H;5-8H,3-4,9-10H2,1-2H3;1,4H,3H2;3*1H4;2*1H;/q;;;;;;;;;;;;;+2/p-2
InChIKeyLXBFBKOVLQANBT-UHFFFAOYSA-L
MW2905.46 g/mol
LogP22.33
Rot. Bonds44

About 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane)

8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane) (PubChem CID 159481497) has the molecular formula C142H166BrCl7N20O16P2Pd and a molecular weight of 2905.46 g/mol. Its IUPAC name is 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane).

Molecular Properties

Compound Name8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane)
PubChem CID159481497
Molecular FormulaC142H166BrCl7N20O16P2Pd
Molecular Weight2905.46 g/mol
Exact Mass2898.83
IUPAC Name8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane)
SMILESC.C.C.C#CCO.CCCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(C#CCO)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(CCCO)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(CCCOCC)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCOCCCc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H29ClN4O3.C21H27ClN4O4.C20H25ClN4O3.C20H21ClN4O3.2C18H15P.C17H18BrClN4O2.C3H4O.3CH4.2ClH.Pd/c1-4-6-13-26-21(28)19-20(25(3)22(26)29)24-18(8-7-14-30-5-2)27(19)15-16-9-11-17(23)12-10-16;1-3-30-13-4-6-17-23-19-18(26(17)14-15-7-9-16(22)10-8-15)20(28)25(11-5-12-27)21(29)24(19)2;2*1-3-4-11-24-19(27)17-18(23(2)20(24)28)22-16(6-5-12-26)25(17)13-14-7-9-15(21)10-8-14;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-9-22-15(24)13-14(21(2)17(22)25)20-16(18)23(13)10-11-5-7-12(19)8-6-11;1-2-3-4;;;;;;/h9-12H,4-8,13-15H2,1-3H3;7-10,27H,3-6,11-14H2,1-2H3;7-10,26H,3-6,11-13H2,1-2H3;7-10,26H,3-4,11-13H2,1-2H3;2*1-15H;5-8H,3-4,9-10H2,1-2H3;1,4H,3H2;3*1H4;2*1H;/q;;;;;;;;;;;;;+2/p-2
InChIKeyLXBFBKOVLQANBT-UHFFFAOYSA-L
XLogP22.33
TPSA408.48 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds44
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002905.46
LogP ≤ 522.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane)?
The IUPAC name of 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane) (CID 159481497) is 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane).
What is the SMILES notation for 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane)?
The canonical SMILES for 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane) is C.C.C.C#CCO.CCCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(C#CCO)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(CCCO)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(CCCOCC)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCOCCCc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane)?
The InChIKey is LXBFBKOVLQANBT-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H29ClN4O3.C21H27ClN4O4.C20H25ClN4O3.C20H21ClN4O3.2C18H15P.C17H18BrClN4O2.C3H4O.3CH4.2ClH.Pd/c1-4-6-13-26-21(28)19-20(25(3)22(26)29)24-18(8-7-14-30-5-2)27(19)15-16-9-11-17(23)12-10-16;1-3-30-13-4-6-17-23-19-18(26(17)14-15-7-9-16(22)10-8-15)20(28)25(11-5-12-27)21(29)24(19)2;2*1-3-4-11-24-19(27)17-18(23(2)20(24)28)22-16(6-5-12-26)25(17)13-14-7-9-15(21)10-8-14;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-9-22-15(24)13-14(21(2)17(22)25)20-16(18)23(13)10-11-5-7-12(19)8-6-11;1-2-3-4;;;;;;/h9-12H,4-8,13-15H2,1-3H3;7-10,27H,3-6,11-14H2,1-2H3;7-10,26H,3-6,11-13H2,1-2H3;7-10,26H,3-4,11-13H2,1-2H3;2*1-15H;5-8H,3-4,9-10H2,1-2H3;1,4H,3H2;3*1H4;2*1H;/q;;;;;;;;;;;;;+2/p-2.
What are the key properties of 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane)?
8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane) has a molecular weight of 2905.46 g/mol, XLogP of 22.33, 44 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane) is sourced from PubChem (CID 159481497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).