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

C24H28N6O4S2 — CID 121353067

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

N-[3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-2-sulfinamide (PubChem CID 121353067) has the molecular formula C24H28N6O4S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 121353067
• Molecular Formula: C24H28N6O4S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.16
• IUPAC Name: N-[3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-2-sulfinamide
• SMILES: Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCNS(=O)C(C)(C)C)OCO3)o1
• InChI: InChI=1S/C24H28N6O4S2/c1-14-6-7-16(34-14)15-10-17-18(33-13-32-17)11-19(15)35-23-29-20-21(25)26-12-27-22(20)30(23)9-5-8-28-36(31)24(2,3)4/h6-7,10-12,28H,5,8-9,13H2,1-4H3,(H2,25,26,27)
• InChIKey: GTTGKIKWBUXAKW-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 130.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-2-sulfinamide (CID 121353067) is N-[3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-2-sulfinamide.

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

The canonical SMILES for N-[3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-2-sulfinamide is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCNS(=O)C(C)(C)C)OCO3)o1.

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

The InChIKey is GTTGKIKWBUXAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S2/c1-14-6-7-16(34-14)15-10-17-18(33-13-32-17)11-19(15)35-23-29-20-21(25)26-12-27-22(20)30(23)9-5-8-28-36(31)24(2,3)4/h6-7,10-12,28H,5,8-9,13H2,1-4H3,(H2,25,26,27).

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

N-[3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 528.66 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 121353067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).