8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione

C21H29N6O5+ — CID 6958548

About 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione

8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione (PubChem CID 6958548) has the molecular formula C21H29N6O5+ and a molecular weight of 445.50 g/mol. Its IUPAC name is 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
• PubChem CID: 6958548
• Molecular Formula: C21H29N6O5+
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.22
• IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](CCO)CC1)n2C[C@H](O)COc1ccccc1
• InChI: InChI=1S/C21H28N6O5/c1-24-18-17(19(30)23-21(24)31)27(13-15(29)14-32-16-5-3-2-4-6-16)20(22-18)26-9-7-25(8-10-26)11-12-28/h2-6,15,28-29H,7-14H2,1H3,(H,23,30,31)/p+1/t15-/m0/s1
• InChIKey: WUDKCCFBFREMAY-HNNXBMFYSA-O
• XLogP: -2.44
• TPSA: 130.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione?

The IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione (CID 6958548) is 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](CCO)CC1)n2C[C@H](O)COc1ccccc1.

What is the InChIKey of 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione?

The InChIKey is WUDKCCFBFREMAY-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H28N6O5/c1-24-18-17(19(30)23-21(24)31)27(13-15(29)14-32-16-5-3-2-4-6-16)20(22-18)26-9-7-25(8-10-26)11-12-28/h2-6,15,28-29H,7-14H2,1H3,(H,23,30,31)/p+1/t15-/m0/s1.

What are the key properties of 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione?

8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 445.50 g/mol, XLogP of -2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 6958548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).