7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione

C22H21Cl2N5O3 — CID 7008350

About 7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione

7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione (PubChem CID 7008350) has the molecular formula C22H21Cl2N5O3 and a molecular weight of 474.35 g/mol. Its IUPAC name is 7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 7008350
• Molecular Formula: C22H21Cl2N5O3
• Molecular Weight: 474.35 g/mol
• Exact Mass: 473.10
• IUPAC Name: 7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(NC[C@H](O)c3ccccc3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O
• InChI: InChI=1S/C22H21Cl2N5O3/c1-27-19-18(20(31)28(2)22(27)32)29(12-14-15(23)9-6-10-16(14)24)21(26-19)25-11-17(30)13-7-4-3-5-8-13/h3-10,17,30H,11-12H2,1-2H3,(H,25,26)/t17-/m0/s1
• InChIKey: RFRMFDKFBHQKBU-KRWDZBQOSA-N
• XLogP: 2.93
• TPSA: 94.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.35
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione (CID 7008350) is 7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NC[C@H](O)c3ccccc3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O.

What is the InChIKey of 7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione?

The InChIKey is RFRMFDKFBHQKBU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21Cl2N5O3/c1-27-19-18(20(31)28(2)22(27)32)29(12-14-15(23)9-6-10-16(14)24)21(26-19)25-11-17(30)13-7-4-3-5-8-13/h3-10,17,30H,11-12H2,1-2H3,(H,25,26)/t17-/m0/s1.

What are the key properties of 7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione?

7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 474.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7008350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).