7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione

C22H29N5O4 — CID 40692599

About 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione

7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 40692599) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
• PubChem CID: 40692599
• Molecular Formula: C22H29N5O4
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.22
• IUPAC Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
• SMILES: Cc1cccc(OC[C@@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1
• InChI: InChI=1S/C22H29N5O4/c1-14-7-9-26(10-8-14)21-23-19-18(20(29)24-22(30)25(19)3)27(21)12-16(28)13-31-17-6-4-5-15(2)11-17/h4-6,11,14,16,28H,7-10,12-13H2,1-3H3,(H,24,29,30)/t16-/m0/s1
• InChIKey: UTGMBHRCKXNUEY-INIZCTEOSA-N
• XLogP: 1.41
• TPSA: 105.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?

The IUPAC name of 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (CID 40692599) is 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.

What is the SMILES notation for 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?

The canonical SMILES for 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is Cc1cccc(OC[C@@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1.

What is the InChIKey of 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?

The InChIKey is UTGMBHRCKXNUEY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-14-7-9-26(10-8-14)21-23-19-18(20(29)24-22(30)25(19)3)27(21)12-16(28)13-31-17-6-4-5-15(2)11-17/h4-6,11,14,16,28H,7-10,12-13H2,1-3H3,(H,24,29,30)/t16-/m0/s1.

What are the key properties of 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?

7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 427.51 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 40692599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).