7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione

C19H22Cl2N6O4 — CID 99806495

About 7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione

7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 99806495) has the molecular formula C19H22Cl2N6O4 and a molecular weight of 469.33 g/mol. Its IUPAC name is 7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
• PubChem CID: 99806495
• Molecular Formula: C19H22Cl2N6O4
• Molecular Weight: 469.33 g/mol
• Exact Mass: 468.11
• IUPAC Name: 7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2C[C@H](O)COc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H22Cl2N6O4/c1-25-16-15(17(29)24-19(25)30)27(18(23-16)26-6-4-22-5-7-26)9-12(28)10-31-14-3-2-11(20)8-13(14)21/h2-3,8,12,22,28H,4-7,9-10H2,1H3,(H,24,29,30)/t12-/m0/s1
• InChIKey: HPJXLJXNAAWMRU-LBPRGKRZSA-N
• XLogP: 0.58
• TPSA: 117.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.33
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?

The IUPAC name of 7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione (CID 99806495) is 7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione.

What is the SMILES notation for 7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?

The canonical SMILES for 7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2C[C@H](O)COc1ccc(Cl)cc1Cl.

What is the InChIKey of 7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?

The InChIKey is HPJXLJXNAAWMRU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22Cl2N6O4/c1-25-16-15(17(29)24-19(25)30)27(18(23-16)26-6-4-22-5-7-26)9-12(28)10-31-14-3-2-11(20)8-13(14)21/h2-3,8,12,22,28H,4-7,9-10H2,1H3,(H,24,29,30)/t12-/m0/s1.

What are the key properties of 7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?

7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 469.33 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 99806495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).