dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C22H22F3N3O11P2 — CID 142312203

About dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 142312203) has the molecular formula C22H22F3N3O11P2 and a molecular weight of 623.37 g/mol. Its IUPAC name is dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 142312203
• Molecular Formula: C22H22F3N3O11P2
• Molecular Weight: 623.37 g/mol
• Exact Mass: 623.07
• IUPAC Name: dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: O=c1ccn(C2OC(COP(=O)(O)OP(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccc(C(F)(F)F)cc2)ccn1
• InChI: InChI=1S/C22H22F3N3O11P2/c23-22(24,25)14-3-1-12(2-4-14)13-5-7-26-15(9-13)10-28-17(29)6-8-27(21(28)32)20-19(31)18(30)16(38-20)11-37-41(35,36)39-40(33)34/h1-9,16,18-20,30-31,33-34H,10-11H2,(H,35,36)
• InChIKey: MMXPXYCKYZFZBS-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 202.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.37
LogP ≤ 5	1.10
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-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 142312203) is dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

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

What is the InChIKey of dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is MMXPXYCKYZFZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O11P2/c23-22(24,25)14-3-1-12(2-4-14)13-5-7-26-15(9-13)10-28-17(29)6-8-27(21(28)32)20-19(31)18(30)16(38-20)11-37-41(35,36)39-40(33)34/h1-9,16,18-20,30-31,33-34H,10-11H2,(H,35,36).

What are the key properties of dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 623.37 g/mol, XLogP of 1.10, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 142312203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).