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

C26H27Cl2FN3O9P — CID 25095797

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

benzyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 25095797) has the molecular formula C26H27Cl2FN3O9P and a molecular weight of 646.39 g/mol. Its IUPAC name is benzyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 25095797
• Molecular Formula: C26H27Cl2FN3O9P
• Molecular Weight: 646.39 g/mol
• Exact Mass: 645.08
• IUPAC Name: benzyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(C)(F)[C@@H]1O)Oc1ccc(Cl)c(Cl)c1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H27Cl2FN3O9P/c1-15(23(35)38-13-16-6-4-3-5-7-16)31-42(37,41-17-8-9-18(27)19(28)12-17)39-14-20-22(34)26(2,29)24(40-20)32-11-10-21(33)30-25(32)36/h3-12,15,20,22,24,34H,13-14H2,1-2H3,(H,31,37)(H,30,33,36)/t15-,20+,22+,24+,26?,42?/m0/s1
• InChIKey: XMLGPIWAYGOAIC-OAEULRBNSA-N
• XLogP: 3.76
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.39
LogP ≤ 5	3.76
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 (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 25095797) is benzyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,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 benzyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(C)(F)[C@@H]1O)Oc1ccc(Cl)c(Cl)c1)C(=O)OCc1ccccc1.

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

The InChIKey is XMLGPIWAYGOAIC-OAEULRBNSA-N. The full InChI is InChI=1S/C26H27Cl2FN3O9P/c1-15(23(35)38-13-16-6-4-3-5-7-16)31-42(37,41-17-8-9-18(27)19(28)12-17)39-14-20-22(34)26(2,29)24(40-20)32-11-10-21(33)30-25(32)36/h3-12,15,20,22,24,34H,13-14H2,1-2H3,(H,31,37)(H,30,33,36)/t15-,20+,22+,24+,26?,42?/m0/s1.

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

benzyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 646.39 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 25095797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).