benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

C26H29FN3O9P — CID 118199098

About benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 118199098) has the molecular formula C26H29FN3O9P and a molecular weight of 577.50 g/mol. Its IUPAC name is benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
• PubChem CID: 118199098
• Molecular Formula: C26H29FN3O9P
• Molecular Weight: 577.50 g/mol
• Exact Mass: 577.16
• IUPAC Name: benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
• SMILES: CC(C)(NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H29FN3O9P/c1-26(2,24(33)36-15-17-9-5-3-6-10-17)29-40(35,39-18-11-7-4-8-12-18)37-16-21-20(31)13-22(38-21)30-14-19(27)23(32)28-25(30)34/h3-12,14,20-22,31H,13,15-16H2,1-2H3,(H,29,35)(H,28,32,34)/t20?,21-,22-,40?/m1/s1
• InChIKey: QLYWBOHZDJWRSJ-DIUWQILPSA-N
• XLogP: 2.64
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	2.64
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 benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The IUPAC name of benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 118199098) is benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is CC(C)(NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The InChIKey is QLYWBOHZDJWRSJ-DIUWQILPSA-N. The full InChI is InChI=1S/C26H29FN3O9P/c1-26(2,24(33)36-15-17-9-5-3-6-10-17)29-40(35,39-18-11-7-4-8-12-18)37-16-21-20(31)13-22(38-21)30-14-19(27)23(32)28-25(30)34/h3-12,14,20-22,31H,13,15-16H2,1-2H3,(H,29,35)(H,28,32,34)/t20?,21-,22-,40?/m1/s1.

What are the key properties of benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 577.50 g/mol, XLogP of 2.64, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 118199098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).