N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide

C22H24N6O5S2 — CID 70855773

About N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide

N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide (PubChem CID 70855773) has the molecular formula C22H24N6O5S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 70855773
• Molecular Formula: C22H24N6O5S2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.12
• IUPAC Name: N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide
• SMILES: CC(C)(C)S(=O)(=O)NCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
• InChI: InChI=1S/C22H24N6O5S2/c1-22(2,3)35(29,30)26-6-7-28-20-18(19(23)24-11-25-20)27-21(28)34-17-10-16-15(32-12-33-16)9-13(17)14-5-4-8-31-14/h4-5,8-11,26H,6-7,12H2,1-3H3,(H2,23,24,25)
• InChIKey: JTSFTVOJGISAAY-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 147.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide (CID 70855773) is N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide.

What is the SMILES notation for N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21.

What is the InChIKey of N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide?

The InChIKey is JTSFTVOJGISAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S2/c1-22(2,3)35(29,30)26-6-7-28-20-18(19(23)24-11-25-20)27-21(28)34-17-10-16-15(32-12-33-16)9-13(17)14-5-4-8-31-14/h4-5,8-11,26H,6-7,12H2,1-3H3,(H2,23,24,25).

What are the key properties of N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide?

N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide has a molecular weight of 516.61 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 70855773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).