7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

C21H27N5O6 — CID 3144883

About 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 3144883) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
• PubChem CID: 3144883
• Molecular Formula: C21H27N5O6
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.20
• IUPAC Name: 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
• SMILES: COc1ccc(OCC(O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C21H27N5O6/c1-23-18-17(19(28)24(2)21(23)29)26(20(22-18)25-8-10-31-11-9-25)12-14(27)13-32-16-6-4-15(30-3)5-7-16/h4-7,14,27H,8-13H2,1-3H3
• InChIKey: PYVJYSCYCGCRDN-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 112.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?

The IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (CID 3144883) is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.

What is the SMILES notation for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?

The canonical SMILES for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is COc1ccc(OCC(O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.

What is the InChIKey of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?

The InChIKey is PYVJYSCYCGCRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6/c1-23-18-17(19(28)24(2)21(23)29)26(20(22-18)25-8-10-31-11-9-25)12-14(27)13-32-16-6-4-15(30-3)5-7-16/h4-7,14,27H,8-13H2,1-3H3.

What are the key properties of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 445.48 g/mol, XLogP of -0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 3144883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).