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

C21H22FN3O10P2 — CID 142312194

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

dihydroxyphosphanyl [5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphite (PubChem CID 142312194) has the molecular formula C21H22FN3O10P2 and a molecular weight of 557.36 g/mol. Its IUPAC name is dihydroxyphosphanyl [5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphite.

Molecular Properties

• Compound Name: dihydroxyphosphanyl [5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphite
• PubChem CID: 142312194
• Molecular Formula: C21H22FN3O10P2
• Molecular Weight: 557.36 g/mol
• Exact Mass: 557.08
• IUPAC Name: dihydroxyphosphanyl [5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphite
• SMILES: O=c1ccn(C2OC(COP(O)OP(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccc(F)cc2)ccn1
• InChI: InChI=1S/C21H22FN3O10P2/c22-14-3-1-12(2-4-14)13-5-7-23-15(9-13)10-25-17(26)6-8-24(21(25)29)20-19(28)18(27)16(34-20)11-33-37(32)35-36(30)31/h1-9,16,18-20,27-28,30-32H,10-11H2
• InChIKey: PXGFFSJMNZWICQ-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 185.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.36
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of dihydroxyphosphanyl [5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphite (CID 142312194) is dihydroxyphosphanyl [5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphite.

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

The canonical SMILES for dihydroxyphosphanyl [5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphite is O=c1ccn(C2OC(COP(O)OP(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccc(F)cc2)ccn1.

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

The InChIKey is PXGFFSJMNZWICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O10P2/c22-14-3-1-12(2-4-14)13-5-7-23-15(9-13)10-25-17(26)6-8-24(21(25)29)20-19(28)18(27)16(34-20)11-33-37(32)35-36(30)31/h1-9,16,18-20,27-28,30-32H,10-11H2.

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

dihydroxyphosphanyl [5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphite has a molecular weight of 557.36 g/mol, XLogP of 0.34, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dihydroxyphosphanyl [5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphite is sourced from PubChem (CID 142312194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).