[[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H21FN3O14P3 — CID 148821972

About [[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 148821972) has the molecular formula C14H21FN3O14P3 and a molecular weight of 567.25 g/mol. Its IUPAC name is [[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 148821972
• Molecular Formula: C14H21FN3O14P3
• Molecular Weight: 567.25 g/mol
• Exact Mass: 567.02
• IUPAC Name: [[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC#CC1(N)C(CO)[C@@H]([C@@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H21FN3O14P3/c1-3-4-14(16)8(6-19)10(29-12(14)18-5-9(15)11(20)17-13(18)21)7(2)30-34(25,26)32-35(27,28)31-33(22,23)24/h5,7-8,10,12,19H,6,16H2,1-2H3,(H,25,26)(H,27,28)(H,17,20,21)(H2,22,23,24)/t7-,8?,10-,12-,14?/m1/s1
• InChIKey: ORYVWUQHKOPUJU-PXQKZJBESA-N
• XLogP: -1.37
• TPSA: 270.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.25
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 148821972) is [[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is CC#CC1(N)C(CO)[C@@H]([C@@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(=O)[nH]c1=O.

What is the InChIKey of [[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ORYVWUQHKOPUJU-PXQKZJBESA-N. The full InChI is InChI=1S/C14H21FN3O14P3/c1-3-4-14(16)8(6-19)10(29-12(14)18-5-9(15)11(20)17-13(18)21)7(2)30-34(25,26)32-35(27,28)31-33(22,23)24/h5,7-8,10,12,19H,6,16H2,1-2H3,(H,25,26)(H,27,28)(H,17,20,21)(H2,22,23,24)/t7-,8?,10-,12-,14?/m1/s1.

What are the key properties of [[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 567.25 g/mol, XLogP of -1.37, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 148821972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).