propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C28H31FN3O10P — CID 86566922

About propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 86566922) has the molecular formula C28H31FN3O10P and a molecular weight of 619.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 86566922
• Molecular Formula: C28H31FN3O10P
• Molecular Weight: 619.54 g/mol
• Exact Mass: 619.17
• IUPAC Name: propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc2c(c1)oc1ccccc12
• InChI: InChI=1S/C28H31FN3O10P/c1-15(2)39-25(35)16(3)31-43(37,42-17-9-10-19-18-7-5-6-8-20(18)40-21(19)13-17)38-14-22-24(34)28(4,29)26(41-22)32-12-11-23(33)30-27(32)36/h5-13,15-16,22,24,26,34H,14H2,1-4H3,(H,31,37)(H,30,33,36)/t16-,22+,24+,26+,28+,43?/m0/s1
• InChIKey: KBOIRJIZIPSUIU-LYHHCAIHSA-N
• XLogP: 3.56
• TPSA: 171.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 86566922) is propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc2c(c1)oc1ccccc12.

What is the InChIKey of propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is KBOIRJIZIPSUIU-LYHHCAIHSA-N. The full InChI is InChI=1S/C28H31FN3O10P/c1-15(2)39-25(35)16(3)31-43(37,42-17-9-10-19-18-7-5-6-8-20(18)40-21(19)13-17)38-14-22-24(34)28(4,29)26(41-22)32-12-11-23(33)30-27(32)36/h5-13,15-16,22,24,26,34H,14H2,1-4H3,(H,31,37)(H,30,33,36)/t16-,22+,24+,26+,28+,43?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 619.54 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[dibenzofuran-3-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 86566922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).