[1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C20H31FN3O8P — CID 123374937

About [1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 123374937) has the molecular formula C20H31FN3O8P and a molecular weight of 491.45 g/mol. Its IUPAC name is [1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: [1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• PubChem CID: 123374937
• Molecular Formula: C20H31FN3O8P
• Molecular Weight: 491.45 g/mol
• Exact Mass: 491.18
• IUPAC Name: [1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• SMILES: CCC(C)(CC1OC(n2cc3c(nc2=O)N=C(F)CC3)C(O)C1O)OP(=O)(O)C(C)(O)CC
• InChI: InChI=1S/C20H31FN3O8P/c1-5-19(3,32-33(29,30)20(4,28)6-2)9-12-14(25)15(26)17(31-12)24-10-11-7-8-13(21)22-16(11)23-18(24)27/h10,12,14-15,17,25-26,28H,5-9H2,1-4H3,(H,29,30)
• InChIKey: JRVRQSKTJPAGEM-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 163.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.45
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The IUPAC name of [1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 123374937) is [1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

What is the SMILES notation for [1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The canonical SMILES for [1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(C)(CC1OC(n2cc3c(nc2=O)N=C(F)CC3)C(O)C1O)OP(=O)(O)C(C)(O)CC.

What is the InChIKey of [1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The InChIKey is JRVRQSKTJPAGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN3O8P/c1-5-19(3,32-33(29,30)20(4,28)6-2)9-12-14(25)15(26)17(31-12)24-10-11-7-8-13(21)22-16(11)23-18(24)27/h10,12,14-15,17,25-26,28H,5-9H2,1-4H3,(H,29,30).

What are the key properties of [1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

[1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 491.45 g/mol, XLogP of 1.69, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 123374937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).