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

C21H25N5O4 — CID 40537614

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

methyl 2-[(7R)-1,7-dimethyl-2,4-dioxo-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 40537614) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 2-[(7R)-1,7-dimethyl-2,4-dioxo-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(7R)-1,7-dimethyl-2,4-dioxo-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• PubChem CID: 40537614
• Molecular Formula: C21H25N5O4
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.19
• IUPAC Name: methyl 2-[(7R)-1,7-dimethyl-2,4-dioxo-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• SMILES: COC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3CCc2ccccc2)n(C)c1=O
• InChI: InChI=1S/C21H25N5O4/c1-14-11-24(10-9-15-7-5-4-6-8-15)20-22-18-17(25(20)12-14)19(28)26(13-16(27)30-3)21(29)23(18)2/h4-8,14H,9-13H2,1-3H3/t14-/m1/s1
• InChIKey: XHMOIECOFIWFDZ-CQSZACIVSA-N
• XLogP: 0.77
• TPSA: 91.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(7R)-1,7-dimethyl-2,4-dioxo-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (CID 40537614) is methyl 2-[(7R)-1,7-dimethyl-2,4-dioxo-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

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

The canonical SMILES for methyl 2-[(7R)-1,7-dimethyl-2,4-dioxo-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is COC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3CCc2ccccc2)n(C)c1=O.

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

The InChIKey is XHMOIECOFIWFDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-14-11-24(10-9-15-7-5-4-6-8-15)20-22-18-17(25(20)12-14)19(28)26(13-16(27)30-3)21(29)23(18)2/h4-8,14H,9-13H2,1-3H3/t14-/m1/s1.

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

methyl 2-[(7R)-1,7-dimethyl-2,4-dioxo-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 411.46 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(7R)-1,7-dimethyl-2,4-dioxo-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 40537614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).