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

C17H16N4O5 — CID 4827861

IUPAC7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)c2ccc3c(c2)OCCO3)n(C)c1=O
InChIInChI=1S/C17H16N4O5/c1-19-15-14(16(23)20(2)17(19)24)21(9-18-15)8-11(22)10-3-4-12-13(7-10)26-6-5-25-12/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyDKVJKLFXXUKCCU-UHFFFAOYSA-N
MW356.34 g/mol
LogP0.09
Rot. Bonds3

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

7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4827861) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID4827861
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)c2ccc3c(c2)OCCO3)n(C)c1=O
InChIInChI=1S/C17H16N4O5/c1-19-15-14(16(23)20(2)17(19)24)21(9-18-15)8-11(22)10-3-4-12-13(7-10)26-6-5-25-12/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyDKVJKLFXXUKCCU-UHFFFAOYSA-N
XLogP0.09
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 4785365
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16534981
7-[2-(4-hydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 17410865
1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione
CID 38833556
7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 112796804
N-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]phenyl]-2-methylpropanamide
CID 40709965
7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 7856335
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55356358
4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329
7-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 4827896
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 4827861) is 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)c2ccc3c(c2)OCCO3)n(C)c1=O.
What is the InChIKey of 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is DKVJKLFXXUKCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-19-15-14(16(23)20(2)17(19)24)21(9-18-15)8-11(22)10-3-4-12-13(7-10)26-6-5-25-12/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 356.34 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4827861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).