[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H17F2N2O13P3 — CID 123442870

About [[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123442870) has the molecular formula C9H17F2N2O13P3 and a molecular weight of 492.15 g/mol. Its IUPAC name is [[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 123442870
• Molecular Formula: C9H17F2N2O13P3
• Molecular Weight: 492.15 g/mol
• Exact Mass: 491.99
• IUPAC Name: [[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC1(F)C(N=CC(F)C(N)=O)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1O
• InChI: InChI=1S/C9H17F2N2O13P3/c1-9(11)6(14)5(24-8(9)13-2-4(10)7(12)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4-6,8,14H,3H2,1H3,(H2,12,15)(H,19,20)(H,21,22)(H2,16,17,18)
• InChIKey: PZQYCCHWBLIPNE-UHFFFAOYSA-N
• XLogP: -0.96
• TPSA: 244.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.15
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123442870) is [[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1(F)C(N=CC(F)C(N)=O)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1O.

What is the InChIKey of [[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is PZQYCCHWBLIPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N2O13P3/c1-9(11)6(14)5(24-8(9)13-2-4(10)7(12)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4-6,8,14H,3H2,1H3,(H2,12,15)(H,19,20)(H,21,22)(H2,16,17,18).

What are the key properties of [[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 492.15 g/mol, XLogP of -0.96, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123442870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).