bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate

C25H23F2N5O12 — CID 127028884

IUPACbis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate
SMILESO=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO)c1cncc(C(=O)O[C@H]2C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2CO)c1
InChIInChI=1S/C25H23F2N5O12/c26-12-6-31(24(39)29-20(12)35)18-2-14(16(8-33)41-18)43-22(37)10-1-11(5-28-4-10)23(38)44-15-3-19(42-17(15)9-34)32-7-13(27)21(36)30-25(32)40/h1,4-7,14-19,33-34H,2-3,8-9H2,(H,29,35,39)(H,30,36,40)/t14-,15-,16+,17+,18+,19+/m0/s1
InChIKeyXPGBBZUSOYAGMV-GRUVHVDGSA-N
MW623.48 g/mol
LogP-1.93
Rot. Bonds8

About bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate

bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate (PubChem CID 127028884) has the molecular formula C25H23F2N5O12 and a molecular weight of 623.48 g/mol. Its IUPAC name is bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate
PubChem CID127028884
Molecular FormulaC25H23F2N5O12
Molecular Weight623.48 g/mol
Exact Mass623.13
IUPAC Namebis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate
SMILESO=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO)c1cncc(C(=O)O[C@H]2C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2CO)c1
InChIInChI=1S/C25H23F2N5O12/c26-12-6-31(24(39)29-20(12)35)18-2-14(16(8-33)41-18)43-22(37)10-1-11(5-28-4-10)23(38)44-15-3-19(42-17(15)9-34)32-7-13(27)21(36)30-25(32)40/h1,4-7,14-19,33-34H,2-3,8-9H2,(H,29,35,39)(H,30,36,40)/t14-,15-,16+,17+,18+,19+/m0/s1
InChIKeyXPGBBZUSOYAGMV-GRUVHVDGSA-N
XLogP-1.93
TPSA234.13 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.48
LogP ≤ 5-1.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate?
The IUPAC name of bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate (CID 127028884) is bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate.
What is the SMILES notation for bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate?
The canonical SMILES for bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate is O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO)c1cncc(C(=O)O[C@H]2C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2CO)c1.
What is the InChIKey of bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate?
The InChIKey is XPGBBZUSOYAGMV-GRUVHVDGSA-N. The full InChI is InChI=1S/C25H23F2N5O12/c26-12-6-31(24(39)29-20(12)35)18-2-14(16(8-33)41-18)43-22(37)10-1-11(5-28-4-10)23(38)44-15-3-19(42-17(15)9-34)32-7-13(27)21(36)30-25(32)40/h1,4-7,14-19,33-34H,2-3,8-9H2,(H,29,35,39)(H,30,36,40)/t14-,15-,16+,17+,18+,19+/m0/s1.
What are the key properties of bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate?
bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate has a molecular weight of 623.48 g/mol, XLogP of -1.93, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate is sourced from PubChem (CID 127028884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).