[5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite

C21H21FN3O8P — CID 142312179

About [5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite

[5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite (PubChem CID 142312179) has the molecular formula C21H21FN3O8P and a molecular weight of 493.38 g/mol. Its IUPAC name is [5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite.

Molecular Properties

• Compound Name: [5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite
• PubChem CID: 142312179
• Molecular Formula: C21H21FN3O8P
• Molecular Weight: 493.38 g/mol
• Exact Mass: 493.11
• IUPAC Name: [5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite
• SMILES: O=c1ccn(C2OC(COP(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccccc2F)ccn1
• InChI: InChI=1S/C21H21FN3O8P/c22-15-4-2-1-3-14(15)12-5-7-23-13(9-12)10-25-17(26)6-8-24(21(25)29)20-19(28)18(27)16(33-20)11-32-34(30)31/h1-9,16,18-20,27-28,30-31H,10-11H2
• InChIKey: ARHHREFUQPZVLE-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 156.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.38
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

The IUPAC name of [5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite (CID 142312179) is [5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite.

What is the SMILES notation for [5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

The canonical SMILES for [5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite is O=c1ccn(C2OC(COP(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccccc2F)ccn1.

What is the InChIKey of [5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

The InChIKey is ARHHREFUQPZVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN3O8P/c22-15-4-2-1-3-14(15)12-5-7-23-13(9-12)10-25-17(26)6-8-24(21(25)29)20-19(28)18(27)16(33-20)11-32-34(30)31/h1-9,16,18-20,27-28,30-31H,10-11H2.

What are the key properties of [5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

[5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite has a molecular weight of 493.38 g/mol, XLogP of 0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite is sourced from PubChem (CID 142312179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).