3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid

C15H14IN5O5S2 — CID 91256640

About 3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid

3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid (PubChem CID 91256640) has the molecular formula C15H14IN5O5S2 and a molecular weight of 535.35 g/mol. Its IUPAC name is 3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid
• PubChem CID: 91256640
• Molecular Formula: C15H14IN5O5S2
• Molecular Weight: 535.35 g/mol
• Exact Mass: 534.95
• IUPAC Name: 3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid
• SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCS(=O)(=O)O
• InChI: InChI=1S/C15H14IN5O5S2/c16-8-4-9-10(26-7-25-9)5-11(8)27-15-20-12-13(17)18-6-19-14(12)21(15)2-1-3-28(22,23)24/h4-6H,1-3,7H2,(H2,17,18,19)(H,22,23,24)
• InChIKey: DUDUCFWCDDVVQO-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 142.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.35
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid (CID 91256640) is 3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid is Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCS(=O)(=O)O.

What is the InChIKey of 3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid?

The InChIKey is DUDUCFWCDDVVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN5O5S2/c16-8-4-9-10(26-7-25-9)5-11(8)27-15-20-12-13(17)18-6-19-14(12)21(15)2-1-3-28(22,23)24/h4-6H,1-3,7H2,(H2,17,18,19)(H,22,23,24).

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

3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid has a molecular weight of 535.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91256640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).