[(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate

C₃₄H₂₅FN₆O₁₁ — CID 177261224

About [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate

[(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate (PubChem CID 177261224) has the molecular formula C₃₄H₂₅FN₆O₁₁ and a molecular weight of 712.60 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate
• PubChem CID: 177261224
• Molecular Formula: C₃₄H₂₅FN₆O₁₁
• Molecular Weight: 712.60 g/mol
• Exact Mass: 712.16
• IUPAC Name: [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate
• SMILES: O=C(OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)c3cccnc3)[C@@H](OC(=O)c3cccnc3)[C@H]2OC(=O)c2cccnc2)c1=O)c1cccnc1
• InChI: InChI=1S/C34H25FN6O11/c35-34(19-48-29(43)21-5-1-10-36-15-21)27(51-32(46)24-8-4-13-39-18-24)26(50-31(45)23-7-3-12-38-17-23)28(52-34)40-14-9-25(42)41(33(40)47)20-49-30(44)22-6-2-11-37-16-22/h1-18,26-28H,19-20H2/t26-,27+,28-,34-/m1/s1
• InChIKey: FKRYULIKEFWPKG-VTRVSUCGSA-N
• XLogP: 1.91
• TPSA: 209.99 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.60
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate?

The IUPAC name of [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate (CID 177261224) is [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate?

The canonical SMILES for [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate is O=C(OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)c3cccnc3)[C@@H](OC(=O)c3cccnc3)[C@H]2OC(=O)c2cccnc2)c1=O)c1cccnc1.

What is the InChIKey of [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate?

The InChIKey is FKRYULIKEFWPKG-VTRVSUCGSA-N. The full InChI is InChI=1S/C34H25FN6O11/c35-34(19-48-29(43)21-5-1-10-36-15-21)27(51-32(46)24-8-4-13-39-18-24)26(50-31(45)23-7-3-12-38-17-23)28(52-34)40-14-9-25(42)41(33(40)47)20-49-30(44)22-6-2-11-37-16-22/h1-18,26-28H,19-20H2/t26-,27+,28-,34-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate?

[(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 712.60 g/mol, XLogP of 1.91, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 177261224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177261224 — identifiers, structure, computed properties (public domain)

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