[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C18H26F2N2O14P2S2 — CID 176612835

About [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612835) has the molecular formula C18H26F2N2O14P2S2 and a molecular weight of 658.48 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176612835
• Molecular Formula: C18H26F2N2O14P2S2
• Molecular Weight: 658.48 g/mol
• Exact Mass: 658.03
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: C=C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)S[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H26F2N2O14P2S2/c1-2-18(20)14(28)8(40-16(18)22-4-3-9(24)21-17(22)29)6-33-38(32,39)36-37(30,31)35-15-12(27)10(25)11(26)13(34-15)7(19)5-23/h2-4,7-8,10-16,23,25-28H,1,5-6H2,(H,30,31)(H,32,39)(H,21,24,29)/t7-,8+,10?,11?,12?,13?,14+,15?,16+,18+,38?/m0/s1
• InChIKey: HZWMZMFPDLCFHH-RAMCWSAASA-N
• XLogP: -2.09
• TPSA: 250.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.48
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612835) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is C=C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)S[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is HZWMZMFPDLCFHH-RAMCWSAASA-N. The full InChI is InChI=1S/C18H26F2N2O14P2S2/c1-2-18(20)14(28)8(40-16(18)22-4-3-9(24)21-17(22)29)6-33-38(32,39)36-37(30,31)35-15-12(27)10(25)11(26)13(34-15)7(19)5-23/h2-4,7-8,10-16,23,25-28H,1,5-6H2,(H,30,31)(H,32,39)(H,21,24,29)/t7-,8+,10?,11?,12?,13?,14+,15?,16+,18+,38?/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 658.48 g/mol, XLogP of -2.09, 11 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)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176612835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).