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

C17H14N6O3S — CID 90073357

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

3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide (PubChem CID 90073357) has the molecular formula C17H14N6O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide.

Molecular Properties

• Compound Name: 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide
• PubChem CID: 90073357
• Molecular Formula: C17H14N6O3S
• Molecular Weight: 382.41 g/mol
• Exact Mass: 382.08
• IUPAC Name: 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide
• SMILES: C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(N)=O)OCO2
• InChI: InChI=1S/C17H14N6O3S/c1-2-9-5-10-11(26-8-25-10)6-12(9)27-17-22-14-15(19)20-7-21-16(14)23(17)4-3-13(18)24/h1,5-7H,3-4,8H2,(H2,18,24)(H2,19,20,21)
• InChIKey: BJKRBQDIIBXXAN-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 131.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.41
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide (CID 90073357) is 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide.

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

The canonical SMILES for 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(N)=O)OCO2.

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

The InChIKey is BJKRBQDIIBXXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3S/c1-2-9-5-10-11(26-8-25-10)6-12(9)27-17-22-14-15(19)20-7-21-16(14)23(17)4-3-13(18)24/h1,5-7H,3-4,8H2,(H2,18,24)(H2,19,20,21).

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

3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide has a molecular weight of 382.41 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide is sourced from PubChem (CID 90073357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).