8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione

C21H18N4O5 — CID 3707719

IUPAC8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Oc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C21H18N4O5/c1-23-17-18(22-20(23)30-14-8-9-15-16(10-14)29-12-28-15)24(2)21(27)25(19(17)26)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyLBQKOQJIMBHDDB-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.00
Rot. Bonds4

About 8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione

8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione (PubChem CID 3707719) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione
PubChem CID3707719
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Oc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C21H18N4O5/c1-23-17-18(22-20(23)30-14-8-9-15-16(10-14)29-12-28-15)24(2)21(27)25(19(17)26)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyLBQKOQJIMBHDDB-UHFFFAOYSA-N
XLogP2.00
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione (CID 3707719) is 8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione is Cn1c(Oc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C.
What is the InChIKey of 8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione?
The InChIKey is LBQKOQJIMBHDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-23-17-18(22-20(23)30-14-8-9-15-16(10-14)29-12-28-15)24(2)21(27)25(19(17)26)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione?
8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione has a molecular weight of 406.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yloxy)-1-benzyl-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3707719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).