benzyl 2-[(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate

C26H27N5O5 — CID 40905790

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

benzyl 2-[(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 40905790) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is benzyl 2-[(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• PubChem CID: 40905790
• Molecular Formula: C26H27N5O5
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.20
• IUPAC Name: benzyl 2-[(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• SMILES: COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1
• InChI: InChI=1S/C26H27N5O5/c1-17-13-29(19-10-7-11-20(12-19)35-3)25-27-23-22(30(25)14-17)24(33)31(26(34)28(23)2)15-21(32)36-16-18-8-5-4-6-9-18/h4-12,17H,13-16H2,1-3H3/t17-/m1/s1
• InChIKey: IBWPATRJADTOKS-QGZVFWFLSA-N
• XLogP: 2.44
• TPSA: 100.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (CID 40905790) is benzyl 2-[(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

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

The canonical SMILES for benzyl 2-[(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1.

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

The InChIKey is IBWPATRJADTOKS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-17-13-29(19-10-7-11-20(12-19)35-3)25-27-23-22(30(25)14-17)24(33)31(26(34)28(23)2)15-21(32)36-16-18-8-5-4-6-9-18/h4-12,17H,13-16H2,1-3H3/t17-/m1/s1.

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

benzyl 2-[(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 489.53 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 40905790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).