N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide

C19H20N6O4S2 — CID 121353087

About N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide

N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide (PubChem CID 121353087) has the molecular formula C19H20N6O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
• PubChem CID: 121353087
• Molecular Formula: C19H20N6O4S2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.10
• IUPAC Name: N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
• SMILES: C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNS(=O)(=O)CC)OCO2
• InChI: InChI=1S/C19H20N6O4S2/c1-3-12-8-13-14(29-11-28-13)9-15(12)30-19-24-16-17(20)21-10-22-18(16)25(19)7-5-6-23-31(26,27)4-2/h1,8-10,23H,4-7,11H2,2H3,(H2,20,21,22)
• InChIKey: JCFAGTPNUCZZDD-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide (CID 121353087) is N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide.

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

The canonical SMILES for N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNS(=O)(=O)CC)OCO2.

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

The InChIKey is JCFAGTPNUCZZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S2/c1-3-12-8-13-14(29-11-28-13)9-15(12)30-19-24-16-17(20)21-10-22-18(16)25(19)7-5-6-23-31(26,27)4-2/h1,8-10,23H,4-7,11H2,2H3,(H2,20,21,22).

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

N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide has a molecular weight of 460.54 g/mol, XLogP of 1.60, 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-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide is sourced from PubChem (CID 121353087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).