benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate

C25H25N5O5 — CID 82018470

About benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate

benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 82018470) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• PubChem CID: 82018470
• Molecular Formula: C25H25N5O5
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.19
• IUPAC Name: benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• SMILES: Cc1ccc(N2CC(O)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1
• InChI: InChI=1S/C25H25N5O5/c1-16-8-10-18(11-9-16)28-12-19(31)13-29-21-22(26-24(28)29)27(2)25(34)30(23(21)33)14-20(32)35-15-17-6-4-3-5-7-17/h3-11,19,31H,12-15H2,1-2H3
• InChIKey: UYROJZMKCYZATD-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 111.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

The IUPAC name of benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (CID 82018470) is benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

What is the SMILES notation for benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

The canonical SMILES for benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is Cc1ccc(N2CC(O)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1.

What is the InChIKey of benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

The InChIKey is UYROJZMKCYZATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-16-8-10-18(11-9-16)28-12-19(31)13-29-21-22(26-24(28)29)27(2)25(34)30(23(21)33)14-20(32)35-15-17-6-4-3-5-7-17/h3-11,19,31H,12-15H2,1-2H3.

What are the key properties of benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 475.51 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 82018470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).