[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C15H23FN2O16P2 — CID 100993015

About [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 100993015) has the molecular formula C15H23FN2O16P2 and a molecular weight of 568.29 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 100993015
• Molecular Formula: C15H23FN2O16P2
• Molecular Weight: 568.29 g/mol
• Exact Mass: 568.05
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CF)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C15H23FN2O16P2/c16-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(19)17-15(18)25/h1-2,5-6,8-14,20-24H,3-4H2,(H,26,27)(H,28,29)(H,17,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1
• InChIKey: WTHZQTISDQXDPM-ABVWGUQPSA-N
• XLogP: -3.82
• TPSA: 276.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.29
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 100993015) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CF)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

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

The InChIKey is WTHZQTISDQXDPM-ABVWGUQPSA-N. The full InChI is InChI=1S/C15H23FN2O16P2/c16-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(19)17-15(18)25/h1-2,5-6,8-14,20-24H,3-4H2,(H,26,27)(H,28,29)(H,17,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1.

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

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 568.29 g/mol, XLogP of -3.82, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 100993015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).