(7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C29H27N5O3 — CID 41106255

About (7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41106255) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is (7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 41106255
• Molecular Formula: C29H27N5O3
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.21
• IUPAC Name: (7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: C[C@H]1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C1
• InChI: InChI=1S/C29H27N5O3/c1-20-17-32(22-13-15-24(16-14-22)37-23-11-7-4-8-12-23)28-30-26-25(33(28)18-20)27(35)34(29(36)31(26)2)19-21-9-5-3-6-10-21/h3-16,20H,17-19H2,1-2H3/t20-/m0/s1
• InChIKey: IWHJGIHUFNQEJZ-FQEVSTJZSA-N
• XLogP: 4.53
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41106255) is (7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C[C@H]1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C1.

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

The InChIKey is IWHJGIHUFNQEJZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-20-17-32(22-13-15-24(16-14-22)37-23-11-7-4-8-12-23)28-30-26-25(33(28)18-20)27(35)34(29(36)31(26)2)19-21-9-5-3-6-10-21/h3-16,20H,17-19H2,1-2H3/t20-/m0/s1.

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

(7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 493.57 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41106255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).