[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H15FN3O13P3 — CID 161025603

About [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 161025603) has the molecular formula C11H15FN3O13P3 and a molecular weight of 509.17 g/mol. Its IUPAC name is [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 161025603
• Molecular Formula: C11H15FN3O13P3
• Molecular Weight: 509.17 g/mol
• Exact Mass: 508.98
• IUPAC Name: [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#C[C@@]1(O)[C@H](F)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C11H15FN3O13P3/c1-2-11(17)6(5-25-30(21,22)28-31(23,24)27-29(18,19)20)26-9(8(11)12)15-4-3-7(13)14-10(15)16/h1,3-4,6,8-9,17H,5H2,(H,21,22)(H,23,24)(H2,13,14,16)(H2,18,19,20)/t6-,8-,9-,11+/m1/s1
• InChIKey: TYXXIQCIUKVFJB-AAQQEJRNSA-N
• XLogP: -1.23
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	509.17
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	6
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 [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 161025603) is [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

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

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

The InChIKey is TYXXIQCIUKVFJB-AAQQEJRNSA-N. The full InChI is InChI=1S/C11H15FN3O13P3/c1-2-11(17)6(5-25-30(21,22)28-31(23,24)27-29(18,19)20)26-9(8(11)12)15-4-3-7(13)14-10(15)16/h1,3-4,6,8-9,17H,5H2,(H,21,22)(H,23,24)(H2,13,14,16)(H2,18,19,20)/t6-,8-,9-,11+/m1/s1.

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

[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 509.17 g/mol, XLogP of -1.23, 8 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)-3-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 161025603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).