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

C10H15F2N6O13P3 — CID 134366203

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

[[(2R,3R,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 134366203) has the molecular formula C10H15F2N6O13P3 and a molecular weight of 558.18 g/mol. Its IUPAC name is [[(2R,3R,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 134366203
• Molecular Formula: C10H15F2N6O13P3
• Molecular Weight: 558.18 g/mol
• Exact Mass: 557.99
• IUPAC Name: [[(2R,3R,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=NC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC[C@@](F)(n2cc(F)c(N)nc2=O)[C@@H]1O
• InChI: InChI=1S/C10H15F2N6O13P3/c11-5-1-18(8(20)16-6(5)13)10(12)4-28-9(7(10)19,2-15-17-14)3-29-33(24,25)31-34(26,27)30-32(21,22)23/h1,7,19H,2-4H2,(H,24,25)(H,26,27)(H2,13,16,20)(H2,21,22,23)/t7-,9-,10-/m1/s1
• InChIKey: FYWATKNQXWUJQU-SZEHBUNVSA-N
• XLogP: -0.63
• TPSA: 298.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.18
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [[(2R,3R,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 134366203) is [[(2R,3R,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC[C@@](F)(n2cc(F)c(N)nc2=O)[C@@H]1O.

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

The InChIKey is FYWATKNQXWUJQU-SZEHBUNVSA-N. The full InChI is InChI=1S/C10H15F2N6O13P3/c11-5-1-18(8(20)16-6(5)13)10(12)4-28-9(7(10)19,2-15-17-14)3-29-33(24,25)31-34(26,27)30-32(21,22)23/h1,7,19H,2-4H2,(H,24,25)(H,26,27)(H2,13,16,20)(H2,21,22,23)/t7-,9-,10-/m1/s1.

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

[[(2R,3R,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 558.18 g/mol, XLogP of -0.63, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 134366203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).