[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H19FN3O13P3 — CID 118612394

About [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 118612394) has the molecular formula C11H19FN3O13P3 and a molecular weight of 513.20 g/mol. Its IUPAC name is [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 118612394
• Molecular Formula: C11H19FN3O13P3
• Molecular Weight: 513.20 g/mol
• Exact Mass: 513.01
• IUPAC Name: [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C[C@@H]1[C@H](n2ccc(N)nc2=O)O[C@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
• InChI: InChI=1S/C11H19FN3O13P3/c1-6-8(16)11(4-12,26-9(6)15-3-2-7(13)14-10(15)17)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,6,8-9,16H,4-5H2,1H3,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/t6-,8-,9+,11+/m0/s1
• InChIKey: YUJWBVCPZPQAQU-WGNDUZGJSA-N
• XLogP: -0.60
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	513.20
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 118612394) is [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@H]1[C@H](n2ccc(N)nc2=O)O[C@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is YUJWBVCPZPQAQU-WGNDUZGJSA-N. The full InChI is InChI=1S/C11H19FN3O13P3/c1-6-8(16)11(4-12,26-9(6)15-3-2-7(13)14-10(15)17)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,6,8-9,16H,4-5H2,1H3,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/t6-,8-,9+,11+/m0/s1.

What are the key properties of [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 513.20 g/mol, XLogP of -0.60, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118612394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).