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

C17H21N7O4S2 — CID 70855794

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

2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide (PubChem CID 70855794) has the molecular formula C17H21N7O4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide.

Molecular Properties

• Compound Name: 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide
• PubChem CID: 70855794
• Molecular Formula: C17H21N7O4S2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.11
• IUPAC Name: 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide
• SMILES: CNS(=O)(=O)CCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
• InChI: InChI=1S/C17H21N7O4S2/c1-19-30(25,26)5-4-24-16-14(15(18)20-8-21-16)22-17(24)29-13-7-12-11(27-9-28-12)6-10(13)23(2)3/h6-8,19H,4-5,9H2,1-3H3,(H2,18,20,21)
• InChIKey: LDUBDPOWKPVSTA-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	0.90
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 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide?

The IUPAC name of 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide (CID 70855794) is 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide.

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

The canonical SMILES for 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide is CNS(=O)(=O)CCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21.

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

The InChIKey is LDUBDPOWKPVSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O4S2/c1-19-30(25,26)5-4-24-16-14(15(18)20-8-21-16)22-17(24)29-13-7-12-11(27-9-28-12)6-10(13)23(2)3/h6-8,19H,4-5,9H2,1-3H3,(H2,18,20,21).

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

2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide has a molecular weight of 451.53 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 70855794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).