[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H31F3N3O11P — CID 134208640

About [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134208640) has the molecular formula C25H31F3N3O11P and a molecular weight of 637.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 134208640
• Molecular Formula: C25H31F3N3O11P
• Molecular Weight: 637.50 g/mol
• Exact Mass: 637.16
• IUPAC Name: [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C25H31F3N3O11P/c1-13(2)39-23(35)15(4)40-22(34)14(3)30-43(37,42-16-8-6-5-7-9-16)38-12-19-18(32)10-20(41-19)31-11-17(25(26,27)28)21(33)29-24(31)36/h5-9,11,13-15,18-20,32H,10,12H2,1-4H3,(H,30,37)(H,29,33,36)/t14-,15-,18-,19+,20+,43?/m0/s1
• InChIKey: QROZWTDYYOEPTB-JYNYHPQUSA-N
• XLogP: 2.27
• TPSA: 184.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.50
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 134208640) is [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1.

What is the InChIKey of [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QROZWTDYYOEPTB-JYNYHPQUSA-N. The full InChI is InChI=1S/C25H31F3N3O11P/c1-13(2)39-23(35)15(4)40-22(34)14(3)30-43(37,42-16-8-6-5-7-9-16)38-12-19-18(32)10-20(41-19)31-11-17(25(26,27)28)21(33)29-24(31)36/h5-9,11,13-15,18-20,32H,10,12H2,1-4H3,(H,30,37)(H,29,33,36)/t14-,15-,18-,19+,20+,43?/m0/s1.

What are the key properties of [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 637.50 g/mol, XLogP of 2.27, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134208640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).