8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione

C13H10N4O4 — CID 114403014

IUPAC8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3cccc4c3OCCO4)nc2[nH]1
InChIInChI=1S/C13H10N4O4/c18-12-8-11(16-13(19)17-12)15-10(14-8)6-2-1-3-7-9(6)21-5-4-20-7/h1-3H,4-5H2,(H3,14,15,16,17,18,19)
InChIKeyBLBWLQHFYQPXGM-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.38
Rot. Bonds1

About 8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione

8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione (PubChem CID 114403014) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione
PubChem CID114403014
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3cccc4c3OCCO4)nc2[nH]1
InChIInChI=1S/C13H10N4O4/c18-12-8-11(16-13(19)17-12)15-10(14-8)6-2-1-3-7-9(6)21-5-4-20-7/h1-3H,4-5H2,(H3,14,15,16,17,18,19)
InChIKeyBLBWLQHFYQPXGM-UHFFFAOYSA-N
XLogP0.38
TPSA112.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2,3-dihydro-1-benzofuran-5-yl)-3,7-dihydropurine-2,6-dione
CID 115600454
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 68501402
8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione
CID 115749614
8-(2-oxo-1H-quinolin-3-yl)-3,7-dihydropurine-2,6-dione
CID 46186590
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,6-dimethyl-1H-benzimidazole
CID 61025970
8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 113229238
8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione
CID 136980722
8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402436
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117367294
8-(5-fluoro-2-pyridinyl)-3,7-dihydropurine-2,6-dione
CID 114402872
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 62733954
8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 114402968

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione (CID 114403014) is 8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(-c3cccc4c3OCCO4)nc2[nH]1.
What is the InChIKey of 8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione?
The InChIKey is BLBWLQHFYQPXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c18-12-8-11(16-13(19)17-12)15-10(14-8)6-2-1-3-7-9(6)21-5-4-20-7/h1-3H,4-5H2,(H3,14,15,16,17,18,19).
What are the key properties of 8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione?
8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione has a molecular weight of 286.25 g/mol, XLogP of 0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114403014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).