(7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C27H31N5O2 — CID 51455889

About (7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 51455889) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 51455889
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: (7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3C[C@@H](C)CN4CCc3ccccc3)n(C)c2=O)c1
• InChI: InChI=1S/C27H31N5O2/c1-18-10-11-20(3)22(14-18)17-32-25(33)23-24(29(4)27(32)34)28-26-30(15-19(2)16-31(23)26)13-12-21-8-6-5-7-9-21/h5-11,14,19H,12-13,15-17H2,1-4H3/t19-/m0/s1
• InChIKey: BENMKFNYILBNON-IBGZPJMESA-N
• XLogP: 3.26
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of (7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 51455889) is (7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for (7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for (7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3C[C@@H](C)CN4CCc3ccccc3)n(C)c2=O)c1.

What is the InChIKey of (7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is BENMKFNYILBNON-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N5O2/c1-18-10-11-20(3)22(14-18)17-32-25(33)23-24(29(4)27(32)34)28-26-30(15-19(2)16-31(23)26)13-12-21-8-6-5-7-9-21/h5-11,14,19H,12-13,15-17H2,1-4H3/t19-/m0/s1.

What are the key properties of (7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

(7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 457.58 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 51455889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).