7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione

C21H27ClN6O5 — CID 986999

About 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione

7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione (PubChem CID 986999) has the molecular formula C21H27ClN6O5 and a molecular weight of 478.94 g/mol. Its IUPAC name is 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
• PubChem CID: 986999
• Molecular Formula: C21H27ClN6O5
• Molecular Weight: 478.94 g/mol
• Exact Mass: 478.17
• IUPAC Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2C[C@@H](O)COc1ccc(Cl)cc1
• InChI: InChI=1S/C21H27ClN6O5/c1-25-18-17(19(31)24-21(25)32)28(12-15(30)13-33-16-4-2-14(22)3-5-16)20(23-18)27-8-6-26(7-9-27)10-11-29/h2-5,15,29-30H,6-13H2,1H3,(H,24,31,32)/t15-/m1/s1
• InChIKey: CBPNNPCENVSQMT-OAHLLOKOSA-N
• XLogP: -0.37
• TPSA: 128.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.94
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione?

The IUPAC name of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione (CID 986999) is 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione?

The canonical SMILES for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2C[C@@H](O)COc1ccc(Cl)cc1.

What is the InChIKey of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione?

The InChIKey is CBPNNPCENVSQMT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27ClN6O5/c1-25-18-17(19(31)24-21(25)32)28(12-15(30)13-33-16-4-2-14(22)3-5-16)20(23-18)27-8-6-26(7-9-27)10-11-29/h2-5,15,29-30H,6-13H2,1H3,(H,24,31,32)/t15-/m1/s1.

What are the key properties of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione?

7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 478.94 g/mol, XLogP of -0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 986999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).