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

C22H22N6O4S — CID 70855445

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 Name: 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide
• PubChem CID: 70855445
• Molecular Formula: C22H22N6O4S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.14
• IUPAC Name: 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide
• SMILES: CCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccc(C)o2)OCO3)nc2c(N)ncnc21
• InChI: 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)
• InChIKey: JPCNBGKGNRFNLU-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 130.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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).