2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione

C22H24FN5O3 — CID 3163069

About 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione

2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 3163069) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 3163069
• Molecular Formula: C22H24FN5O3
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.19
• IUPAC Name: 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1c(C)n2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1CC1CCCO1
• InChI: InChI=1S/C22H24FN5O3/c1-13-14(2)28-18-19(24-21(28)26(13)12-16-8-6-10-31-16)25(3)22(30)27(20(18)29)11-15-7-4-5-9-17(15)23/h4-5,7,9,16H,6,8,10-12H2,1-3H3
• InChIKey: FNNLUBMIBKPJNC-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 75.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione (CID 3163069) is 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1CC1CCCO1.

What is the InChIKey of 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione?

The InChIKey is FNNLUBMIBKPJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-13-14(2)28-18-19(24-21(28)26(13)12-16-8-6-10-31-16)25(3)22(30)27(20(18)29)11-15-7-4-5-9-17(15)23/h4-5,7,9,16H,6,8,10-12H2,1-3H3.

What are the key properties of 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione?

2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 425.46 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3163069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).