4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione

C25H25N5O3 — CID 41006088

About 4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione

4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 41006088) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 41006088
• Molecular Formula: C25H25N5O3
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.20
• IUPAC Name: 4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1cn2c3c(=O)n(Cc4cccc5ccccc45)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1
• InChI: InChI=1S/C25H25N5O3/c1-16-13-29-21-22(26-24(29)28(16)15-19-10-6-12-33-19)27(2)25(32)30(23(21)31)14-18-9-5-8-17-7-3-4-11-20(17)18/h3-5,7-9,11,13,19H,6,10,12,14-15H2,1-2H3/t19-/m0/s1
• InChIKey: FRTPANRJIXXEHC-IBGZPJMESA-N
• XLogP: 2.84
• TPSA: 75.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione (CID 41006088) is 4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(Cc4cccc5ccccc45)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1.

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

The InChIKey is FRTPANRJIXXEHC-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25N5O3/c1-16-13-29-21-22(26-24(29)28(16)15-19-10-6-12-33-19)27(2)25(32)30(23(21)31)14-18-9-5-8-17-7-3-4-11-20(17)18/h3-5,7-9,11,13,19H,6,10,12,14-15H2,1-2H3/t19-/m0/s1.

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

4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 443.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 41006088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).