3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid

C22H31ClN3O9P3 — CID 142312240

About 3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid

3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid (PubChem CID 142312240) has the molecular formula C22H31ClN3O9P3 and a molecular weight of 609.88 g/mol. Its IUPAC name is 3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid.

Molecular Properties

• Compound Name: 3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid
• PubChem CID: 142312240
• Molecular Formula: C22H31ClN3O9P3
• Molecular Weight: 609.88 g/mol
• Exact Mass: 609.10
• IUPAC Name: 3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid
• SMILES: O=c1ccn(C2OC(CCO)C(O)C2O)c(=O)n1Cc1cc(-c2ccccc2)c(Cl)cn1.OP.OP.OP
• InChI: InChI=1S/C22H22ClN3O6.3H3OP/c23-16-11-24-14(10-15(16)13-4-2-1-3-5-13)12-26-18(28)6-8-25(22(26)31)21-20(30)19(29)17(32-21)7-9-27;3*1-2/h1-6,8,10-11,17,19-21,27,29-30H,7,9,12H2;3*1H,2H2
• InChIKey: SFQLQLCEDPFCSM-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 187.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.88
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid?

The IUPAC name of 3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid (CID 142312240) is 3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid.

What is the SMILES notation for 3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid?

The canonical SMILES for 3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid is O=c1ccn(C2OC(CCO)C(O)C2O)c(=O)n1Cc1cc(-c2ccccc2)c(Cl)cn1.OP.OP.OP.

What is the InChIKey of 3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid?

The InChIKey is SFQLQLCEDPFCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O6.3H3OP/c23-16-11-24-14(10-15(16)13-4-2-1-3-5-13)12-26-18(28)6-8-25(22(26)31)21-20(30)19(29)17(32-21)7-9-27;3*1-2/h1-6,8,10-11,17,19-21,27,29-30H,7,9,12H2;3*1H,2H2.

What are the key properties of 3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid?

3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid has a molecular weight of 609.88 g/mol, XLogP of 0.08, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-4-phenyl-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphinous acid is sourced from PubChem (CID 142312240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).