1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione

C21H23N5O5 — CID 41218778

About 1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione

1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 41218778) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
• PubChem CID: 41218778
• Molecular Formula: C21H23N5O5
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.17
• IUPAC Name: 1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
• SMILES: Cn1cnc2c1c(=O)n(CC(=O)N1CCC[C@H]1c1ccc3c(c1)OCCO3)c(=O)n2C
• InChI: InChI=1S/C21H23N5O5/c1-23-12-22-19-18(23)20(28)26(21(29)24(19)2)11-17(27)25-7-3-4-14(25)13-5-6-15-16(10-13)31-9-8-30-15/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3/t14-/m0/s1
• InChIKey: XOLCILRUIADRAR-AWEZNQCLSA-N
• XLogP: 0.57
• TPSA: 100.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione?

The IUPAC name of 1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione (CID 41218778) is 1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione.

What is the SMILES notation for 1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione?

The canonical SMILES for 1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CC(=O)N1CCC[C@H]1c1ccc3c(c1)OCCO3)c(=O)n2C.

What is the InChIKey of 1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione?

The InChIKey is XOLCILRUIADRAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-23-12-22-19-18(23)20(28)26(21(29)24(19)2)11-17(27)25-7-3-4-14(25)13-5-6-15-16(10-13)31-9-8-30-15/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3/t14-/m0/s1.

What are the key properties of 1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione?

1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 425.45 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 41218778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).