propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate

C29H34F2N3O8P — CID 118583295

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 118583295) has the molecular formula C29H34F2N3O8P and a molecular weight of 621.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 118583295
• Molecular Formula: C29H34F2N3O8P
• Molecular Weight: 621.57 g/mol
• Exact Mass: 621.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate
• SMILES: C=C1C=CN([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccc(-c4cccc(F)c4)cc3)[C@@H](O)[C@@]2(C)F)C(=O)N1
• InChI: InChI=1S/C29H34F2N3O8P/c1-17(2)40-26(36)19(4)33-43(38,42-23-11-9-20(10-12-23)21-7-6-8-22(30)15-21)39-16-24-25(35)29(5,31)27(41-24)34-14-13-18(3)32-28(34)37/h6-15,17,19,24-25,27,35H,3,16H2,1-2,4-5H3,(H,32,37)(H,33,38)/t19-,24+,25+,27+,29+,43?/m0/s1
• InChIKey: CAKOUQGMYJKFJK-PHVGBXDXSA-N
• XLogP: 4.79
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.57
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate (CID 118583295) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate is C=C1C=CN([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccc(-c4cccc(F)c4)cc3)[C@@H](O)[C@@]2(C)F)C(=O)N1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate?

The InChIKey is CAKOUQGMYJKFJK-PHVGBXDXSA-N. The full InChI is InChI=1S/C29H34F2N3O8P/c1-17(2)40-26(36)19(4)33-43(38,42-23-11-9-20(10-12-23)21-7-6-8-22(30)15-21)39-16-24-25(35)29(5,31)27(41-24)34-14-13-18(3)32-28(34)37/h6-15,17,19,24-25,27,35H,3,16H2,1-2,4-5H3,(H,32,37)(H,33,38)/t19-,24+,25+,27+,29+,43?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 621.57 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 118583295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).