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

C13H10N4O2S — CID 585593

IUPAC6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine
SMILESc1nc(SCc2ccc3c(c2)OCO3)c2[nH]cnc2n1
InChIInChI=1S/C13H10N4O2S/c1-2-9-10(19-7-18-9)3-8(1)4-20-13-11-12(15-5-14-11)16-6-17-13/h1-3,5-6H,4,7H2,(H,14,15,16,17)
InChIKeyKRBFLOBPUMORJO-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.37
Rot. Bonds3

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

6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine (PubChem CID 585593) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine
PubChem CID585593
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine
SMILESc1nc(SCc2ccc3c(c2)OCO3)c2[nH]cnc2n1
InChIInChI=1S/C13H10N4O2S/c1-2-9-10(19-7-18-9)3-8(1)4-20-13-11-12(15-5-14-11)16-6-17-13/h1-3,5-6H,4,7H2,(H,14,15,16,17)
InChIKeyKRBFLOBPUMORJO-UHFFFAOYSA-N
XLogP2.37
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine (CID 585593) is 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine is c1nc(SCc2ccc3c(c2)OCO3)c2[nH]cnc2n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine?
The InChIKey is KRBFLOBPUMORJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-2-9-10(19-7-18-9)3-8(1)4-20-13-11-12(15-5-14-11)16-6-17-13/h1-3,5-6H,4,7H2,(H,14,15,16,17).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine?
6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine has a molecular weight of 286.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-7H-purine is sourced from PubChem (CID 585593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).