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

C21H21ClN3O8P — CID 142312331

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

[5-[3-[[4-(3-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite (PubChem CID 142312331) has the molecular formula C21H21ClN3O8P and a molecular weight of 509.84 g/mol. Its IUPAC name is [5-[3-[[4-(3-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite.

Molecular Properties

• Compound Name: [5-[3-[[4-(3-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite
• PubChem CID: 142312331
• Molecular Formula: C21H21ClN3O8P
• Molecular Weight: 509.84 g/mol
• Exact Mass: 509.08
• IUPAC Name: [5-[3-[[4-(3-chlorophenyl)-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(-c2cccc(Cl)c2)ccn1
• InChI: InChI=1S/C21H21ClN3O8P/c22-14-3-1-2-12(8-14)13-4-6-23-15(9-13)10-25-17(26)5-7-24(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: GLGZEXZJTMXBGO-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 156.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.84
LogP ≤ 5	0.62
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-(3-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

The IUPAC name of [5-[3-[[4-(3-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite (CID 142312331) is [5-[3-[[4-(3-chlorophenyl)-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-(3-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

The canonical SMILES for [5-[3-[[4-(3-chlorophenyl)-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(-c2cccc(Cl)c2)ccn1.

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

The InChIKey is GLGZEXZJTMXBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN3O8P/c22-14-3-1-2-12(8-14)13-4-6-23-15(9-13)10-25-17(26)5-7-24(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-(3-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

[5-[3-[[4-(3-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite has a molecular weight of 509.84 g/mol, XLogP of 0.62, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[[4-(3-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite is sourced from PubChem (CID 142312331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).