6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C71H92N20O9 — CID 158974198

About 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 158974198) has the molecular formula C71H92N20O9 and a molecular weight of 1369.65 g/mol. Its IUPAC name is 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 158974198
• Molecular Formula: C71H92N20O9
• Molecular Weight: 1369.65 g/mol
• Exact Mass: 1368.74
• IUPAC Name: 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: C/C=C/Cn1c(=O)c2c(nc3n(C(C)CC)c(C)c(C)n23)n(C)c1=O.CC(C)CCn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O.CCC(C)n1c(C)c(C)n2c3c(=O)n(CC)c(=O)n(C)c3nc12.CCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)c(C)n23)n(C)c1=O
• InChI: InChI=1S/C19H21N5O2.C18H23N5O3.C18H25N5O2.C16H23N5O2/c1-6-22-17(25)15-16(21(5)19(22)26)20-18-23(12(3)13(4)24(15)18)14-10-8-7-9-11(14)2;1-12(2)6-7-23-16(24)14-15(20(3)18(23)25)19-17-21(8-9-22(14)17)11-13-5-4-10-26-13;1-7-9-10-21-16(24)14-15(20(6)18(21)25)19-17-22(11(3)8-2)12(4)13(5)23(14)17;1-7-9(3)20-10(4)11(5)21-12-13(17-15(20)21)18(6)16(23)19(8-2)14(12)22/h7-10H,6H2,1-5H3;4-5,10,12H,6-9,11H2,1-3H3;7,9,11H,8,10H2,1-6H3;9H,7-8H2,1-6H3/b;;9-7+
• InChIKey: JOEICGSMGBSLEP-LACIIECRSA-N
• XLogP: 7.71
• TPSA: 276.89 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.65
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 158974198) is 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is C/C=C/Cn1c(=O)c2c(nc3n(C(C)CC)c(C)c(C)n23)n(C)c1=O.CC(C)CCn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O.CCC(C)n1c(C)c(C)n2c3c(=O)n(CC)c(=O)n(C)c3nc12.CCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)c(C)n23)n(C)c1=O.

What is the InChIKey of 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?

The InChIKey is JOEICGSMGBSLEP-LACIIECRSA-N. The full InChI is InChI=1S/C19H21N5O2.C18H23N5O3.C18H25N5O2.C16H23N5O2/c1-6-22-17(25)15-16(21(5)19(22)26)20-18-23(12(3)13(4)24(15)18)14-10-8-7-9-11(14)2;1-12(2)6-7-23-16(24)14-15(20(3)18(23)25)19-17-21(8-9-22(14)17)11-13-5-4-10-26-13;1-7-9-10-21-16(24)14-15(20(6)18(21)25)19-17-22(11(3)8-2)12(4)13(5)23(14)17;1-7-9(3)20-10(4)11(5)21-12-13(17-15(20)21)18(6)16(23)19(8-2)14(12)22/h7-10H,6H2,1-5H3;4-5,10,12H,6-9,11H2,1-3H3;7,9,11H,8,10H2,1-6H3;9H,7-8H2,1-6H3/b;;9-7+;.

What are the key properties of 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?

6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 1369.65 g/mol, XLogP of 7.71, 14 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-butan-2-yl-2-ethyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;2-ethyl-4,7,8-trimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 158974198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).