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

C11H18BrFN3O12P3 — CID 121430179

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

[[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121430179) has the molecular formula C11H18BrFN3O12P3 and a molecular weight of 576.10 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 121430179
• Molecular Formula: C11H18BrFN3O12P3
• Molecular Weight: 576.10 g/mol
• Exact Mass: 574.93
• IUPAC Name: [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=C1N=C(N)C=CN1[C@@H]1O[C@](CBr)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1F
• InChI: InChI=1S/C11H18BrFN3O12P3/c1-6-15-7(14)2-3-16(6)10-8(13)9(17)11(4-12,26-10)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,8-10,17H,1,4-5H2,(H2,14,15)(H,21,22)(H,23,24)(H2,18,19,20)/t8-,9-,10+,11+/m0/s1
• InChIKey: RUCHJBGQRMWENG-UKKRHICBSA-N
• XLogP: 0.18
• TPSA: 230.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.10
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121430179) is [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1N=C(N)C=CN1[C@@H]1O[C@](CBr)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1F.

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

The InChIKey is RUCHJBGQRMWENG-UKKRHICBSA-N. The full InChI is InChI=1S/C11H18BrFN3O12P3/c1-6-15-7(14)2-3-16(6)10-8(13)9(17)11(4-12,26-10)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,8-10,17H,1,4-5H2,(H2,14,15)(H,21,22)(H,23,24)(H2,18,19,20)/t8-,9-,10+,11+/m0/s1.

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

[[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 576.10 g/mol, XLogP of 0.18, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121430179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).