6-(1,3-benzodioxol-5-yl)-7H-purine

C12H8N4O2 — CID 119064876

IUPAC6-(1,3-benzodioxol-5-yl)-7H-purine
SMILESc1nc(-c2ccc3c(c2)OCO3)c2[nH]cnc2n1
InChIInChI=1S/C12H8N4O2/c1-2-8-9(18-6-17-8)3-7(1)10-11-12(15-4-13-10)16-5-14-11/h1-5H,6H2,(H,13,14,15,16)
InChIKeyYOXLBKDMTFGWQS-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.75
Rot. Bonds1

About 6-(1,3-benzodioxol-5-yl)-7H-purine

6-(1,3-benzodioxol-5-yl)-7H-purine (PubChem CID 119064876) has the molecular formula C12H8N4O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-7H-purine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-7H-purine
PubChem CID119064876
Molecular FormulaC12H8N4O2
Molecular Weight240.22 g/mol
Exact Mass240.06
IUPAC Name6-(1,3-benzodioxol-5-yl)-7H-purine
SMILESc1nc(-c2ccc3c(c2)OCO3)c2[nH]cnc2n1
InChIInChI=1S/C12H8N4O2/c1-2-8-9(18-6-17-8)3-7(1)10-11-12(15-4-13-10)16-5-14-11/h1-5H,6H2,(H,13,14,15,16)
InChIKeyYOXLBKDMTFGWQS-UHFFFAOYSA-N
XLogP1.75
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2,5-bis(7H-purin-6-yl)phenyl]-7H-purine
CID 15527163
3-(7H-purin-6-yl)aniline
CID 71426821
4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine
CID 146252856
[5-(7H-purin-6-yl)pyrimidin-2-yl]methanamine
CID 96602690
6-(1,3-benzodioxol-5-yl)-3H-quinazolin-4-one
CID 135858724
2-[4-(1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]-6-cyclopropylpyridine
CID 141079495
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone
CID 7213952
6-[4-(2-methoxyethoxy)phenyl]-7H-purine
CID 122559987
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
2-(1,3-benzodioxol-5-yl)-5-methylpyridin-3-amine
CID 83918218
6-(1,3-benzodioxol-5-yl)pyridin-3-amine
CID 82394049
1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine
CID 43651339

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-7H-purine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-7H-purine (CID 119064876) is 6-(1,3-benzodioxol-5-yl)-7H-purine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-7H-purine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-7H-purine is c1nc(-c2ccc3c(c2)OCO3)c2[nH]cnc2n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-7H-purine?
The InChIKey is YOXLBKDMTFGWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2/c1-2-8-9(18-6-17-8)3-7(1)10-11-12(15-4-13-10)16-5-14-11/h1-5H,6H2,(H,13,14,15,16).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-7H-purine?
6-(1,3-benzodioxol-5-yl)-7H-purine has a molecular weight of 240.22 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-7H-purine is sourced from PubChem (CID 119064876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).