3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide

C19H25N7O4S2 — CID 70855810

About 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide

3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide (PubChem CID 70855810) has the molecular formula C19H25N7O4S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
• PubChem CID: 70855810
• Molecular Formula: C19H25N7O4S2
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.14
• IUPAC Name: 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
• SMILES: CCNS(=O)(=O)CCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
• InChI: InChI=1S/C19H25N7O4S2/c1-4-23-32(27,28)7-5-6-26-18-16(17(20)21-10-22-18)24-19(26)31-15-9-14-13(29-11-30-14)8-12(15)25(2)3/h8-10,23H,4-7,11H2,1-3H3,(H2,20,21,22)
• InChIKey: WJXZIPATIAVBLL-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide (CID 70855810) is 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide.

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

The canonical SMILES for 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide is CCNS(=O)(=O)CCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21.

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

The InChIKey is WJXZIPATIAVBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O4S2/c1-4-23-32(27,28)7-5-6-26-18-16(17(20)21-10-22-18)24-19(26)31-15-9-14-13(29-11-30-14)8-12(15)25(2)3/h8-10,23H,4-7,11H2,1-3H3,(H2,20,21,22).

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

3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide has a molecular weight of 479.59 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide is sourced from PubChem (CID 70855810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).