2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

C99H107N25O13 — CID 157197475

About 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 157197475) has the molecular formula C99H107N25O13 and a molecular weight of 1855.11 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 157197475
• Molecular Formula: C99H107N25O13
• Molecular Weight: 1855.11 g/mol
• Exact Mass: 1853.85
• IUPAC Name: 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
• SMILES: C/C=C/Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O.C=CCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)c(C)n23)n(C)c1=O.C=CCn1c(C)cn2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12.CCCn1c(=O)c2c(nc3n(-c4ccccc4CO)c(C)c(C)n23)n(C)c1=O.CCCn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O
• InChI: InChI=1S/C20H23N5O3.C20H21N5O3.2C20H21N5O2.C19H21N5O3/c1-5-10-23-18(27)16-17(22(4)20(23)28)21-19-24(12(2)13(3)25(16)19)15-9-7-6-8-14(15)11-26;1-5-6-11-23-18(27)16-17(22(4)20(23)28)21-19-24(12(2)13(3)25(16)19)14-9-7-8-10-15(14)26;1-6-11-23-18(26)16-17(22(5)20(23)27)21-19-24(13(3)14(4)25(16)19)15-10-8-7-9-12(15)2;1-5-9-23-14(3)11-24-16-17(21-19(23)24)22(4)20(27)25(18(16)26)12-15-8-6-7-13(2)10-15;1-5-10-22-17(26)15-16(21(4)19(22)27)20-18-23(11(2)12(3)24(15)18)13-8-6-7-9-14(13)25/h6-9,26H,5,10-11H2,1-4H3;5-10,26H,11H2,1-4H3;6-10H,1,11H2,2-5H3;5-8,10-11H,1,9,12H2,2-4H3;6-9,25H,5,10H2,1-4H3/b;6-5+
• InChIKey: AQKJYIICCYLMJR-BVUYPTAJSA-N
• XLogP: 9.82
• TPSA: 391.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 17
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1855.11
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

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-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 157197475) is 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C/C=C/Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O.C=CCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)c(C)n23)n(C)c1=O.C=CCn1c(C)cn2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12.CCCn1c(=O)c2c(nc3n(-c4ccccc4CO)c(C)c(C)n23)n(C)c1=O.CCCn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O.

What is the InChIKey of 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is AQKJYIICCYLMJR-BVUYPTAJSA-N. The full InChI is InChI=1S/C20H23N5O3.C20H21N5O3.2C20H21N5O2.C19H21N5O3/c1-5-10-23-18(27)16-17(22(4)20(23)28)21-19-24(12(2)13(3)25(16)19)15-9-7-6-8-14(15)11-26;1-5-6-11-23-18(27)16-17(22(4)20(23)28)21-19-24(12(2)13(3)25(16)19)14-9-7-8-10-15(14)26;1-6-11-23-18(26)16-17(22(5)20(23)27)21-19-24(13(3)14(4)25(16)19)15-10-8-7-9-12(15)2;1-5-9-23-14(3)11-24-16-17(21-19(23)24)22(4)20(27)25(18(16)26)12-15-8-6-7-13(2)10-15;1-5-10-22-17(26)15-16(21(4)19(22)27)20-18-23(11(2)12(3)24(15)18)13-8-6-7-9-14(13)25/h6-9,26H,5,10-11H2,1-4H3;5-10,26H,11H2,1-4H3;6-10H,1,11H2,2-5H3;5-8,10-11H,1,9,12H2,2-4H3;6-9,25H,5,10H2,1-4H3/b;6-5+;;;.

What are the key properties of 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?

2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 1855.11 g/mol, XLogP of 9.82, 17 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 157197475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).