3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione

C12H11FIN3O5 — CID 70853210

About 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione

3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione (PubChem CID 70853210) has the molecular formula C12H11FIN3O5 and a molecular weight of 423.14 g/mol. Its IUPAC name is 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione
• PubChem CID: 70853210
• Molecular Formula: C12H11FIN3O5
• Molecular Weight: 423.14 g/mol
• Exact Mass: 422.97
• IUPAC Name: 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione
• SMILES: O=c1[nH]c2nc(=O)n(C3OC(CO)C(O)C3F)cc2cc1I
• InChI: InChI=1S/C12H11FIN3O5/c13-7-8(19)6(3-18)22-11(7)17-2-4-1-5(14)10(20)15-9(4)16-12(17)21/h1-2,6-8,11,18-19H,3H2,(H,15,16,20,21)
• InChIKey: ILMBVGMDOCNYIS-UHFFFAOYSA-N
• XLogP: -0.72
• TPSA: 117.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.14
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione?

The IUPAC name of 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione (CID 70853210) is 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione.

What is the SMILES notation for 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione?

The canonical SMILES for 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione is O=c1[nH]c2nc(=O)n(C3OC(CO)C(O)C3F)cc2cc1I.

What is the InChIKey of 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione?

The InChIKey is ILMBVGMDOCNYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FIN3O5/c13-7-8(19)6(3-18)22-11(7)17-2-4-1-5(14)10(20)15-9(4)16-12(17)21/h1-2,6-8,11,18-19H,3H2,(H,15,16,20,21).

What are the key properties of 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione?

3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione has a molecular weight of 423.14 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione is sourced from PubChem (CID 70853210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).