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

C20H18N6O4S2 — CID 122513023

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

N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide (PubChem CID 122513023) has the molecular formula C20H18N6O4S2 and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide
• PubChem CID: 122513023
• Molecular Formula: C20H18N6O4S2
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.08
• IUPAC Name: N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide
• SMILES: C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNS(=O)(=O)C1=CC1)OCO2
• InChI: InChI=1S/C20H18N6O4S2/c1-2-12-8-14-15(30-11-29-14)9-16(12)31-20-25-17-18(21)22-10-23-19(17)26(20)7-3-6-24-32(27,28)13-4-5-13/h1,4,8-10,24H,3,5-7,11H2,(H2,21,22,23)
• InChIKey: XLAZXHGRAICBEX-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	1.87
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]cyclopropene-1-sulfonamide?

The IUPAC name of N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide (CID 122513023) is N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide.

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

The canonical SMILES for N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNS(=O)(=O)C1=CC1)OCO2.

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

The InChIKey is XLAZXHGRAICBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S2/c1-2-12-8-14-15(30-11-29-14)9-16(12)31-20-25-17-18(21)22-10-23-19(17)26(20)7-3-6-24-32(27,28)13-4-5-13/h1,4,8-10,24H,3,5-7,11H2,(H2,21,22,23).

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

N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide has a molecular weight of 470.54 g/mol, XLogP of 1.87, 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]cyclopropene-1-sulfonamide is sourced from PubChem (CID 122513023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).