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

C20H29N5O3 — CID 7520689

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

4,7,8-trimethyl-2-(3-methylbutyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 7520689) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-(3-methylbutyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 4,7,8-trimethyl-2-(3-methylbutyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 7520689
• Molecular Formula: C20H29N5O3
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.23
• IUPAC Name: 4,7,8-trimethyl-2-(3-methylbutyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1c(C)n2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1
• InChI: InChI=1S/C20H29N5O3/c1-12(2)8-9-23-18(26)16-17(22(5)20(23)27)21-19-24(11-15-7-6-10-28-15)13(3)14(4)25(16)19/h12,15H,6-11H2,1-5H3/t15-/m0/s1
• InChIKey: LISMLTMXTZHIKV-HNNXBMFYSA-N
• XLogP: 1.99
• TPSA: 75.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4,7,8-trimethyl-2-(3-methylbutyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione (CID 7520689) is 4,7,8-trimethyl-2-(3-methylbutyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 4,7,8-trimethyl-2-(3-methylbutyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1.

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

The InChIKey is LISMLTMXTZHIKV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-12(2)8-9-23-18(26)16-17(22(5)20(23)27)21-19-24(11-15-7-6-10-28-15)13(3)14(4)25(16)19/h12,15H,6-11H2,1-5H3/t15-/m0/s1.

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

4,7,8-trimethyl-2-(3-methylbutyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 387.48 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,8-trimethyl-2-(3-methylbutyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7520689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).