[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate

C20H25FN3O14P3-2 — CID 163575976

About [[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate

[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate (PubChem CID 163575976) has the molecular formula C20H25FN3O14P3-2 and a molecular weight of 643.35 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate
• PubChem CID: 163575976
• Molecular Formula: C20H25FN3O14P3-2
• Molecular Weight: 643.35 g/mol
• Exact Mass: 643.05
• IUPAC Name: [[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate
• SMILES: C[C@H](NP(C)(=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H27FN3O14P3/c1-12(19(27)34-10-13-6-4-3-5-7-13)23-39(2,29)37-41(32,33)38-40(30,31)35-11-16-15(25)8-17(36-16)24-9-14(21)18(26)22-20(24)28/h3-7,9,12,15-17,25H,8,10-11H2,1-2H3,(H,23,29)(H,30,31)(H,32,33)(H,22,26,28)/p-2/t12-,15+,16+,17+,39?/m0/s1
• InChIKey: GDMLQUPAVHTYSW-FSADDWFKSA-L
• XLogP: -0.14
• TPSA: 247.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.35
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	3
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,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate?

The IUPAC name of [[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate (CID 163575976) is [[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate is C[C@H](NP(C)(=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O)C(=O)OCc1ccccc1.

What is the InChIKey of [[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate?

The InChIKey is GDMLQUPAVHTYSW-FSADDWFKSA-L. The full InChI is InChI=1S/C20H27FN3O14P3/c1-12(19(27)34-10-13-6-4-3-5-7-13)23-39(2,29)37-41(32,33)38-40(30,31)35-11-16-15(25)8-17(36-16)24-9-14(21)18(26)22-20(24)28/h3-7,9,12,15-17,25H,8,10-11H2,1-2H3,(H,23,29)(H,30,31)(H,32,33)(H,22,26,28)/p-2/t12-,15+,16+,17+,39?/m0/s1.

What are the key properties of [[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate?

[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate has a molecular weight of 643.35 g/mol, XLogP of -0.14, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate is sourced from PubChem (CID 163575976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).