3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide

C20H19IN6O3S — CID 90072756

About 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide

3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide (PubChem CID 90072756) has the molecular formula C20H19IN6O3S and a molecular weight of 550.38 g/mol. Its IUPAC name is 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide.

Molecular Properties

• Compound Name: 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
• PubChem CID: 90072756
• Molecular Formula: C20H19IN6O3S
• Molecular Weight: 550.38 g/mol
• Exact Mass: 550.03
• IUPAC Name: 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
• SMILES: Nc1ncnc2c1nc(SC1=COC(c3ccccc3I)O1)n2CCC(=O)NC1CC1
• InChI: InChI=1S/C20H19IN6O3S/c21-13-4-2-1-3-12(13)19-29-9-15(30-19)31-20-26-16-17(22)23-10-24-18(16)27(20)8-7-14(28)25-11-5-6-11/h1-4,9-11,19H,5-8H2,(H,25,28)(H2,22,23,24)
• InChIKey: TZXCWZCYLRNWCJ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.38
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?

The IUPAC name of 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide (CID 90072756) is 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide.

What is the SMILES notation for 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?

The canonical SMILES for 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide is Nc1ncnc2c1nc(SC1=COC(c3ccccc3I)O1)n2CCC(=O)NC1CC1.

What is the InChIKey of 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?

The InChIKey is TZXCWZCYLRNWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN6O3S/c21-13-4-2-1-3-12(13)19-29-9-15(30-19)31-20-26-16-17(22)23-10-24-18(16)27(20)8-7-14(28)25-11-5-6-11/h1-4,9-11,19H,5-8H2,(H,25,28)(H2,22,23,24).

What are the key properties of 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?

3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide has a molecular weight of 550.38 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 90072756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).