2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate

C95H115N25O18 — CID 157264468

About 2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate

2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate (PubChem CID 157264468) has the molecular formula C95H115N25O18 and a molecular weight of 1895.12 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate.

Molecular Properties

• Compound Name: 2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate
• PubChem CID: 157264468
• Molecular Formula: C95H115N25O18
• Molecular Weight: 1895.12 g/mol
• Exact Mass: 1893.89
• IUPAC Name: 2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate
• SMILES: CCCCn1c(C)cn2c3c(=O)n(CC(=O)OC)c(=O)n(C)c3nc12.CCOCCn1c(=O)c2c(nc3n(-c4ccc(CO)cc4)c(C)c(C)n23)n(C)c1=O.Cc1c(C)n2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc2n1Cc1ccco1.Cc1c(C)n2c3c(=O)n(CCCO)c(=O)n(C)c3nc2n1CCc1ccccc1.Cc1c(C)n2c3c(=O)n(CCCO)c(=O)n(C)c3nc2n1Cc1ccco1
• InChI: InChI=1S/C21H25N5O4.C21H25N5O3.C19H23N5O3.C18H21N5O4.C16H21N5O4/c1-5-30-11-10-24-19(28)17-18(23(4)21(24)29)22-20-25(13(2)14(3)26(17)20)16-8-6-15(12-27)7-9-16;1-14-15(2)26-17-18(23(3)21(29)25(19(17)28)11-7-13-27)22-20(26)24(14)12-10-16-8-5-4-6-9-16;1-11(2)9-23-17(25)15-16(21(5)19(23)26)20-18-22(10-14-7-6-8-27-14)12(3)13(4)24(15)18;1-11-12(2)23-14-15(19-17(23)22(11)10-13-6-4-9-27-13)20(3)18(26)21(16(14)25)7-5-8-24;1-5-6-7-19-10(2)8-20-12-13(17-15(19)20)18(3)16(24)21(14(12)23)9-11(22)25-4/h6-9,27H,5,10-12H2,1-4H3;4-6,8-9,27H,7,10-13H2,1-3H3;6-8,11H,9-10H2,1-5H3;4,6,9,24H,5,7-8,10H2,1-3H3;8H,5-7,9H2,1-4H3
• InChIKey: AXVLVWLZHMZOCW-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 453.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 43
• Rotatable Bonds: 26
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.12
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate?

The IUPAC name of 2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate (CID 157264468) is 2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate.

What is the SMILES notation for 2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate?

The canonical SMILES for 2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate is CCCCn1c(C)cn2c3c(=O)n(CC(=O)OC)c(=O)n(C)c3nc12.CCOCCn1c(=O)c2c(nc3n(-c4ccc(CO)cc4)c(C)c(C)n23)n(C)c1=O.Cc1c(C)n2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc2n1Cc1ccco1.Cc1c(C)n2c3c(=O)n(CCCO)c(=O)n(C)c3nc2n1CCc1ccccc1.Cc1c(C)n2c3c(=O)n(CCCO)c(=O)n(C)c3nc2n1Cc1ccco1.

What is the InChIKey of 2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate?

The InChIKey is AXVLVWLZHMZOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4.C21H25N5O3.C19H23N5O3.C18H21N5O4.C16H21N5O4/c1-5-30-11-10-24-19(28)17-18(23(4)21(24)29)22-20-25(13(2)14(3)26(17)20)16-8-6-15(12-27)7-9-16;1-14-15(2)26-17-18(23(3)21(29)25(19(17)28)11-7-13-27)22-20(26)24(14)12-10-16-8-5-4-6-9-16;1-11(2)9-23-17(25)15-16(21(5)19(23)26)20-18-22(10-14-7-6-8-27-14)12(3)13(4)24(15)18;1-11-12(2)23-14-15(19-17(23)22(11)10-13-6-4-9-27-13)20(3)18(26)21(16(14)25)7-5-8-24;1-5-6-7-19-10(2)8-20-12-13(17-15(19)20)18(3)16(24)21(14(12)23)9-11(22)25-4/h6-9,27H,5,10-12H2,1-4H3;4-6,8-9,27H,7,10-13H2,1-3H3;6-8,11H,9-10H2,1-5H3;4,6,9,24H,5,7-8,10H2,1-3H3;8H,5-7,9H2,1-4H3.

What are the key properties of 2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate?

2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate has a molecular weight of 1895.12 g/mol, XLogP of 5.96, 26 rotatable bonds, 3 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethoxyethyl)-6-[4-(hydroxymethyl)phenyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione;2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate is sourced from PubChem (CID 157264468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).