[[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H18FN2O13P3 — CID 165157447

About [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 165157447) has the molecular formula C11H18FN2O13P3 and a molecular weight of 498.19 g/mol. Its IUPAC name is [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 165157447
• Molecular Formula: C11H18FN2O13P3
• Molecular Weight: 498.19 g/mol
• Exact Mass: 498.00
• IUPAC Name: [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](F)C1(C)O
• InChI: InChI=1S/C11H18FN2O13P3/c1-6-13-8(15)3-4-14(6)10-11(2,16)9(12)7(25-10)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-4,7,9-10,16H,1,5H2,2H3,(H,13,15)(H,20,21)(H,22,23)(H2,17,18,19)/t7-,9+,10-,11?/m1/s1
• InChIKey: KPOYROPQISCZIC-KSNGIRGQSA-N
• XLogP: -0.44
• TPSA: 221.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.19
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 165157447) is [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](F)C1(C)O.

What is the InChIKey of [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is KPOYROPQISCZIC-KSNGIRGQSA-N. The full InChI is InChI=1S/C11H18FN2O13P3/c1-6-13-8(15)3-4-14(6)10-11(2,16)9(12)7(25-10)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-4,7,9-10,16H,1,5H2,2H3,(H,13,15)(H,20,21)(H,22,23)(H2,17,18,19)/t7-,9+,10-,11?/m1/s1.

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

[[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 498.19 g/mol, XLogP of -0.44, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 165157447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).