(7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C24H24ClN5O4 — CID 40964909

About (7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 40964909) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is (7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 40964909
• Molecular Formula: C24H24ClN5O4
• Molecular Weight: 481.94 g/mol
• Exact Mass: 481.15
• IUPAC Name: (7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CCOc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1
• InChI: InChI=1S/C24H24ClN5O4/c1-3-34-18-10-8-16(9-11-18)28-13-17(31)14-29-20-21(26-23(28)29)27(2)24(33)30(22(20)32)12-15-6-4-5-7-19(15)25/h4-11,17,31H,3,12-14H2,1-2H3/t17-/m1/s1
• InChIKey: GRPVJUJGRDYHJN-QGZVFWFLSA-N
• XLogP: 2.51
• TPSA: 94.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.94
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of (7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 40964909) is (7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for (7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for (7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCOc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1.

What is the InChIKey of (7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is GRPVJUJGRDYHJN-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-3-34-18-10-8-16(9-11-18)28-13-17(31)14-29-20-21(26-23(28)29)27(2)24(33)30(22(20)32)12-15-6-4-5-7-19(15)25/h4-11,17,31H,3,12-14H2,1-2H3/t17-/m1/s1.

What are the key properties of (7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

(7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 481.94 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 40964909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).