(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C23H31N5O2 — CID 7011211

About (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 7011211) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 7011211
• Molecular Formula: C23H31N5O2
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.25
• IUPAC Name: (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)cc1
• InChI: InChI=1S/C23H31N5O2/c1-6-17-7-9-18(10-8-17)27-13-16(4)14-28-19-20(24-22(27)28)25(5)23(30)26(21(19)29)12-11-15(2)3/h7-10,15-16H,6,11-14H2,1-5H3/t16-/m1/s1
• InChIKey: ZNYXTGJCEUGMOQ-MRXNPFEDSA-N
• XLogP: 3.29
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 7011211) is (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)cc1.

What is the InChIKey of (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is ZNYXTGJCEUGMOQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-6-17-7-9-18(10-8-17)27-13-16(4)14-28-19-20(24-22(27)28)25(5)23(30)26(21(19)29)12-11-15(2)3/h7-10,15-16H,6,11-14H2,1-5H3/t16-/m1/s1.

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

(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 409.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 7011211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).