8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione

C22H29N5O5 — CID 982349

About 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione

8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 982349) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
• PubChem CID: 982349
• Molecular Formula: C22H29N5O5
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.22
• IUPAC Name: 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
• SMILES: COc1ccc(OC[C@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
• InChI: InChI=1S/C22H29N5O5/c1-25-19-18(20(29)24-22(25)30)27(21(23-19)26-11-5-3-4-6-12-26)13-15(28)14-32-17-9-7-16(31-2)8-10-17/h7-10,15,28H,3-6,11-14H2,1-2H3,(H,24,29,30)/t15-/m1/s1
• InChIKey: FHXDTEUHBWWNBO-OAHLLOKOSA-N
• XLogP: 1.25
• TPSA: 114.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione?

The IUPAC name of 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione (CID 982349) is 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione is COc1ccc(OC[C@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1.

What is the InChIKey of 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione?

The InChIKey is FHXDTEUHBWWNBO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-25-19-18(20(29)24-22(25)30)27(21(23-19)26-11-5-3-4-6-12-26)13-15(28)14-32-17-9-7-16(31-2)8-10-17/h7-10,15,28H,3-6,11-14H2,1-2H3,(H,24,29,30)/t15-/m1/s1.

What are the key properties of 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione?

8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 443.50 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 982349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).