[[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

C15H23FN2O17P2 — CID 95906637

About [[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

[[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 95906637) has the molecular formula C15H23FN2O17P2 and a molecular weight of 584.29 g/mol. Its IUPAC name is [[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• PubChem CID: 95906637
• Molecular Formula: C15H23FN2O17P2
• Molecular Weight: 584.29 g/mol
• Exact Mass: 584.05
• IUPAC Name: [[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)cc1F
• InChI: InChI=1S/C15H23FN2O17P2/c16-4-1-18(15(26)17-12(4)25)13-10(23)8(21)6(32-13)3-31-36(27,28)35-37(29,30)34-14-11(24)9(22)7(20)5(2-19)33-14/h1,5-11,13-14,19-24H,2-3H2,(H,27,28)(H,29,30)(H,17,25,26)/t5-,6-,7+,8+,9+,10-,11+,13+,14+/m0/s1
• InChIKey: WHZCDJHTQCDILG-AKZXSZLMSA-N
• XLogP: -4.65
• TPSA: 296.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.29
LogP ≤ 5	-4.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (CID 95906637) is [[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is O=c1[nH]c(=O)n([C@@H]2O[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)cc1F.

What is the InChIKey of [[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The InChIKey is WHZCDJHTQCDILG-AKZXSZLMSA-N. The full InChI is InChI=1S/C15H23FN2O17P2/c16-4-1-18(15(26)17-12(4)25)13-10(23)8(21)6(32-13)3-31-36(27,28)35-37(29,30)34-14-11(24)9(22)7(20)5(2-19)33-14/h1,5-11,13-14,19-24H,2-3H2,(H,27,28)(H,29,30)(H,17,25,26)/t5-,6-,7+,8+,9+,10-,11+,13+,14+/m0/s1.

What are the key properties of [[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

[[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 584.29 g/mol, XLogP of -4.65, 9 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 95906637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).