2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione

C105H132N30O15 — CID 159599553

About 2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione

2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 159599553) has the molecular formula C105H132N30O15 and a molecular weight of 2054.41 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 159599553
• Molecular Formula: C105H132N30O15
• Molecular Weight: 2054.41 g/mol
• Exact Mass: 2053.05
• IUPAC Name: 2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
• SMILES: C/C=C/Cn1c(=O)c2c(nc3n(CCCC)c(C)cn23)n(C)c1=O.CCCCn1c(=O)c2c(nc3n(CCO)c(C)cn23)n(C)c1=O.CCCn1c(=O)c2c(nc3n(CC(C)C)c(C)c(C)n23)n(C)c1=O.CCCn1c(=O)c2c(nc3n(Cc4ccco4)c(C)c(C)n23)n(C)c1=O.CCn1c(=O)c2c(nc3n(-c4cccc(CO)c4)c(C)c(C)n23)n(C)c1=O.CCn1c(=O)c2c(nc3n(C(C)c4ccccc4)c(C)cn23)n(C)c1=O
• InChI: InChI=1S/C19H21N5O3.C19H21N5O2.C18H21N5O3.C17H25N5O2.C17H23N5O2.C15H21N5O3/c1-5-22-17(26)15-16(21(4)19(22)27)20-18-23(11(2)12(3)24(15)18)14-8-6-7-13(9-14)10-25;1-5-22-17(25)15-16(21(4)19(22)26)20-18-23(15)11-12(2)24(18)13(3)14-9-7-6-8-10-14;1-5-8-21-16(24)14-15(20(4)18(21)25)19-17-22(10-13-7-6-9-26-13)11(2)12(3)23(14)17;1-7-8-20-15(23)13-14(19(6)17(20)24)18-16-21(9-10(2)3)11(4)12(5)22(13)16;1-5-7-9-20-12(3)11-22-13-14(18-16(20)22)19(4)17(24)21(15(13)23)10-8-6-2;1-4-5-6-19-13(22)11-12(17(3)15(19)23)16-14-18(7-8-21)10(2)9-20(11)14/h6-9,25H,5,10H2,1-4H3;6-11,13H,5H2,1-4H3;6-7,9H,5,8,10H2,1-4H3;10H,7-9H2,1-6H3;6,8,11H,5,7,9-10H2,1-4H3;9,21H,4-8H2,1-3H3/b;;;;8-6+
• InChIKey: MLHGDEWOBZZOQM-SQPFHFPFSA-N
• XLogP: 9.09
• TPSA: 450.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 45
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2054.41
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione (CID 159599553) is 2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione is C/C=C/Cn1c(=O)c2c(nc3n(CCCC)c(C)cn23)n(C)c1=O.CCCCn1c(=O)c2c(nc3n(CCO)c(C)cn23)n(C)c1=O.CCCn1c(=O)c2c(nc3n(CC(C)C)c(C)c(C)n23)n(C)c1=O.CCCn1c(=O)c2c(nc3n(Cc4ccco4)c(C)c(C)n23)n(C)c1=O.CCn1c(=O)c2c(nc3n(-c4cccc(CO)c4)c(C)c(C)n23)n(C)c1=O.CCn1c(=O)c2c(nc3n(C(C)c4ccccc4)c(C)cn23)n(C)c1=O.

What is the InChIKey of 2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is MLHGDEWOBZZOQM-SQPFHFPFSA-N. The full InChI is InChI=1S/C19H21N5O3.C19H21N5O2.C18H21N5O3.C17H25N5O2.C17H23N5O2.C15H21N5O3/c1-5-22-17(26)15-16(21(4)19(22)27)20-18-23(11(2)12(3)24(15)18)14-8-6-7-13(9-14)10-25;1-5-22-17(25)15-16(21(4)19(22)26)20-18-23(15)11-12(2)24(18)13(3)14-9-7-6-8-10-14;1-5-8-21-16(24)14-15(20(4)18(21)25)19-17-22(10-13-7-6-9-26-13)11(2)12(3)23(14)17;1-7-8-20-15(23)13-14(19(6)17(20)24)18-16-21(9-10(2)3)11(4)12(5)22(13)16;1-5-7-9-20-12(3)11-22-13-14(18-16(20)22)19(4)17(24)21(15(13)23)10-8-6-2;1-4-5-6-19-13(22)11-12(17(3)15(19)23)16-14-18(7-8-21)10(2)9-20(11)14/h6-9,25H,5,10H2,1-4H3;6-11,13H,5H2,1-4H3;6-7,9H,5,8,10H2,1-4H3;10H,7-9H2,1-6H3;6,8,11H,5,7,9-10H2,1-4H3;9,21H,4-8H2,1-3H3/b;;;;8-6+;.

What are the key properties of 2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione?

2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 2054.41 g/mol, XLogP of 9.09, 24 rotatable bonds, 2 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-but-2-enyl]-6-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-butyl-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7-dimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-[3-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 159599553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).