3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide

C22H22N6O4S — CID 70855445

IUPAC3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccc(C)o2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H22N6O4S/c1-3-24-18(29)6-7-28-21-19(20(23)25-10-26-21)27-22(28)33-17-9-16-15(30-11-31-16)8-13(17)14-5-4-12(2)32-14/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeyJPCNBGKGNRFNLU-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.38
Rot. Bonds7

About 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide

3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide (PubChem CID 70855445) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide
PubChem CID70855445
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccc(C)o2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H22N6O4S/c1-3-24-18(29)6-7-28-21-19(20(23)25-10-26-21)27-22(28)33-17-9-16-15(30-11-31-16)8-13(17)14-5-4-12(2)32-14/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeyJPCNBGKGNRFNLU-UHFFFAOYSA-N
XLogP3.38
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide?
The IUPAC name of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide (CID 70855445) is 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide?
The canonical SMILES for 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide is CCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccc(C)o2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide?
The InChIKey is JPCNBGKGNRFNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c1-3-24-18(29)6-7-28-21-19(20(23)25-10-26-21)27-22(28)33-17-9-16-15(30-11-31-16)8-13(17)14-5-4-12(2)32-14/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,24,29)(H2,23,25,26).
What are the key properties of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide?
3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide has a molecular weight of 466.52 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide is sourced from PubChem (CID 70855445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).