7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione

C23H24N4O5 — CID 91901269

About 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione

7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione (PubChem CID 91901269) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
• PubChem CID: 91901269
• Molecular Formula: C23H24N4O5
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.17
• IUPAC Name: 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
• SMILES: Cc1cccc(OCC(O)Cn2c(Oc3cccc(C)c3)nc3c2c(=O)[nH]c(=O)n3C)c1
• InChI: InChI=1S/C23H24N4O5/c1-14-6-4-8-17(10-14)31-13-16(28)12-27-19-20(26(3)22(30)25-21(19)29)24-23(27)32-18-9-5-7-15(2)11-18/h4-11,16,28H,12-13H2,1-3H3,(H,25,29,30)
• InChIKey: MPLNPEJGKURVIX-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?

The IUPAC name of 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione (CID 91901269) is 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione.

What is the SMILES notation for 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?

The canonical SMILES for 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione is Cc1cccc(OCC(O)Cn2c(Oc3cccc(C)c3)nc3c2c(=O)[nH]c(=O)n3C)c1.

What is the InChIKey of 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?

The InChIKey is MPLNPEJGKURVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-14-6-4-8-17(10-14)31-13-16(28)12-27-19-20(26(3)22(30)25-21(19)29)24-23(27)32-18-9-5-7-15(2)11-18/h4-11,16,28H,12-13H2,1-3H3,(H,25,29,30).

What are the key properties of 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?

7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione has a molecular weight of 436.47 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione is sourced from PubChem (CID 91901269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).