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

C21H26Cl2N6O5 — CID 987004

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

7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione (PubChem CID 987004) has the molecular formula C21H26Cl2N6O5 and a molecular weight of 513.38 g/mol. Its IUPAC name is 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
• PubChem CID: 987004
• Molecular Formula: C21H26Cl2N6O5
• Molecular Weight: 513.38 g/mol
• Exact Mass: 512.13
• IUPAC Name: 7-[(2R)-3-(2,4-dichlorophenoxy)-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)cc1Cl
• InChI: InChI=1S/C21H26Cl2N6O5/c1-26-18-17(19(32)25-21(26)33)29(20(24-18)28-6-4-27(5-7-28)8-9-30)11-14(31)12-34-16-3-2-13(22)10-15(16)23/h2-3,10,14,30-31H,4-9,11-12H2,1H3,(H,25,32,33)/t14-/m1/s1
• InChIKey: CRPBPKHUFZRPDT-CQSZACIVSA-N
• XLogP: 0.28
• TPSA: 128.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione (CID 987004) is 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione.

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

The canonical SMILES for 7-[(2R)-3-(2,4-dichlorophenoxy)-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)cc1Cl.

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

The InChIKey is CRPBPKHUFZRPDT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26Cl2N6O5/c1-26-18-17(19(32)25-21(26)33)29(20(24-18)28-6-4-27(5-7-28)8-9-30)11-14(31)12-34-16-3-2-13(22)10-15(16)23/h2-3,10,14,30-31H,4-9,11-12H2,1H3,(H,25,32,33)/t14-/m1/s1.

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

7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 513.38 g/mol, XLogP of 0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 987004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).