[3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid

C28H31FN3O10P — CID 123354608

About [3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid

[3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid (PubChem CID 123354608) has the molecular formula C28H31FN3O10P and a molecular weight of 619.54 g/mol. Its IUPAC name is [3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid.

Molecular Properties

• Compound Name: [3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid
• PubChem CID: 123354608
• Molecular Formula: C28H31FN3O10P
• Molecular Weight: 619.54 g/mol
• Exact Mass: 619.17
• IUPAC Name: [3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid
• SMILES: CC(C)OC(=O)C(C)NP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1Oc1ccc2c(c1)oc1ccccc12
• InChI: InChI=1S/C28H31FN3O10P/c1-15(2)39-25(34)16(3)31-43(36,37)38-14-22-24(28(4,29)26(42-22)32-12-11-23(33)30-27(32)35)40-17-9-10-19-18-7-5-6-8-20(18)41-21(19)13-17/h5-13,15-16,22,24,26H,14H2,1-4H3,(H,30,33,35)(H2,31,36,37)
• InChIKey: XYKMXGUZRBCVTM-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 171.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
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 [3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid?

The IUPAC name of [3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid (CID 123354608) is [3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid.

What is the SMILES notation for [3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid?

The canonical SMILES for [3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid is CC(C)OC(=O)C(C)NP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1Oc1ccc2c(c1)oc1ccccc12.

What is the InChIKey of [3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid?

The InChIKey is XYKMXGUZRBCVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN3O10P/c1-15(2)39-25(34)16(3)31-43(36,37)38-14-22-24(28(4,29)26(42-22)32-12-11-23(33)30-27(32)35)40-17-9-10-19-18-7-5-6-8-20(18)41-21(19)13-17/h5-13,15-16,22,24,26H,14H2,1-4H3,(H,30,33,35)(H2,31,36,37).

What are the key properties of [3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid?

[3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid has a molecular weight of 619.54 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dibenzofuran-3-yloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-N-(1-oxo-1-propan-2-yloxypropan-2-yl)phosphonamidic acid is sourced from PubChem (CID 123354608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).