[[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16FN4O14P3 — CID 126723894

About [[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 126723894) has the molecular formula C10H16FN4O14P3 and a molecular weight of 528.17 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 126723894
• Molecular Formula: C10H16FN4O14P3
• Molecular Weight: 528.17 g/mol
• Exact Mass: 527.99
• IUPAC Name: [[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [H]/N=N/C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C10H16FN4O14P3/c11-6-7(17)10(3-13-12,27-8(6)15-2-1-5(16)14-9(15)18)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,6-8,12,17H,3-4H2,(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/b13-12+/t6-,7+,8-,10-/m1/s1
• InChIKey: QPNLKVFCVGRAKJ-PUNHDDJGSA-N
• XLogP: -1.12
• TPSA: 280.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.17
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 126723894) is [[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [H]/N=N/C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.

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

The InChIKey is QPNLKVFCVGRAKJ-PUNHDDJGSA-N. The full InChI is InChI=1S/C10H16FN4O14P3/c11-6-7(17)10(3-13-12,27-8(6)15-2-1-5(16)14-9(15)18)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,6-8,12,17H,3-4H2,(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/b13-12+/t6-,7+,8-,10-/m1/s1.

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

[[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 528.17 g/mol, XLogP of -1.12, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 126723894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).