2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide

C19H19IN6O4 — CID 24997269

About 2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide

2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide (PubChem CID 24997269) has the molecular formula C19H19IN6O4 and a molecular weight of 522.30 g/mol. Its IUPAC name is 2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide
• PubChem CID: 24997269
• Molecular Formula: C19H19IN6O4
• Molecular Weight: 522.30 g/mol
• Exact Mass: 522.05
• IUPAC Name: 2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide
• SMILES: NC(=O)C[C@@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@@H]2O
• InChI: InChI=1S/C19H19IN6O4/c20-11-3-1-2-10(4-11)6-22-16-13-17(24-8-23-16)26(9-25-13)18-14-15(28)19(30-18,7-29-14)5-12(21)27/h1-4,8-9,14-15,18,28H,5-7H2,(H2,21,27)(H,22,23,24)/t14-,15+,18-,19+/m1/s1
• InChIKey: YRAZYVXSPBKOGS-OHQAAIJDSA-N
• XLogP: 0.95
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.30
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
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 2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide?

The IUPAC name of 2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide (CID 24997269) is 2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide.

What is the SMILES notation for 2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide?

The canonical SMILES for 2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide is NC(=O)C[C@@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@@H]2O.

What is the InChIKey of 2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide?

The InChIKey is YRAZYVXSPBKOGS-OHQAAIJDSA-N. The full InChI is InChI=1S/C19H19IN6O4/c20-11-3-1-2-10(4-11)6-22-16-13-17(24-8-23-16)26(9-25-13)18-14-15(28)19(30-18,7-29-14)5-12(21)27/h1-4,8-9,14-15,18,28H,5-7H2,(H2,21,27)(H,22,23,24)/t14-,15+,18-,19+/m1/s1.

What are the key properties of 2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide?

2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide has a molecular weight of 522.30 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide is sourced from PubChem (CID 24997269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).