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

C23H22ClN5O3 — CID 41106183

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

(7S)-3-[(2-chlorophenyl)methyl]-7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41106183) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is (7S)-3-[(2-chlorophenyl)methyl]-7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-3-[(2-chlorophenyl)methyl]-7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 41106183
• Molecular Formula: C23H22ClN5O3
• Molecular Weight: 451.91 g/mol
• Exact Mass: 451.14
• IUPAC Name: (7S)-3-[(2-chlorophenyl)methyl]-7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1
• InChI: InChI=1S/C23H22ClN5O3/c1-14-7-9-16(10-8-14)27-12-17(30)13-28-19-20(25-22(27)28)26(2)23(32)29(21(19)31)11-15-5-3-4-6-18(15)24/h3-10,17,30H,11-13H2,1-2H3/t17-/m0/s1
• InChIKey: IXHJPODRPMPBSY-KRWDZBQOSA-N
• XLogP: 2.42
• TPSA: 85.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.91
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-3-[(2-chlorophenyl)methyl]-7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41106183) is (7S)-3-[(2-chlorophenyl)methyl]-7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7S)-3-[(2-chlorophenyl)methyl]-7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1.

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

The InChIKey is IXHJPODRPMPBSY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-14-7-9-16(10-8-14)27-12-17(30)13-28-19-20(25-22(27)28)26(2)23(32)29(21(19)31)11-15-5-3-4-6-18(15)24/h3-10,17,30H,11-13H2,1-2H3/t17-/m0/s1.

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

(7S)-3-[(2-chlorophenyl)methyl]-7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 451.91 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[(2-chlorophenyl)methyl]-7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41106183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).