6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C22H29N5O4 — CID 73280128

About 6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73280128) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 73280128
• Molecular Formula: C22H29N5O4
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.22
• IUPAC Name: 6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: CC1=C(C)N2C(=NC3C2C(=O)N(CCc2ccccc2)C(=O)N3C)N1CCOCCO
• InChI: InChI=1S/C22H29N5O4/c1-15-16(2)27-18-19(23-21(27)25(15)11-13-31-14-12-28)24(3)22(30)26(20(18)29)10-9-17-7-5-4-6-8-17/h4-8,18-19,28H,9-14H2,1-3H3
• InChIKey: OEGVOBRTNLAFPN-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 88.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73280128) is 6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)N(CCc2ccccc2)C(=O)N3C)N1CCOCCO.

What is the InChIKey of 6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The InChIKey is OEGVOBRTNLAFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-15-16(2)27-18-19(23-21(27)25(15)11-13-31-14-12-28)24(3)22(30)26(20(18)29)10-9-17-7-5-4-6-8-17/h4-8,18-19,28H,9-14H2,1-3H3.

What are the key properties of 6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 427.51 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73280128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).