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-(2-phenylethynyl)phenoxy]phosphoryl]amino]propanoate

C31H35FN3O8P — CID 118583277

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-(2-phenylethynyl)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-(2-phenylethynyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 118583277) has the molecular formula C31H35FN3O8P and a molecular weight of 627.61 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-(2-phenylethynyl)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-(2-phenylethynyl)phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 118583277
• Molecular Formula: C31H35FN3O8P
• Molecular Weight: 627.61 g/mol
• Exact Mass: 627.21
• 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-(2-phenylethynyl)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(C#Cc4ccccc4)cc3)[C@@H](O)[C@@]2(C)F)C(=O)N1
• InChI: InChI=1S/C31H35FN3O8P/c1-20(2)41-28(37)22(4)34-44(39,43-25-15-13-24(14-16-25)12-11-23-9-7-6-8-10-23)40-19-26-27(36)31(5,32)29(42-26)35-18-17-21(3)33-30(35)38/h6-10,13-18,20,22,26-27,29,36H,3,19H2,1-2,4-5H3,(H,33,38)(H,34,39)/t22-,26+,27+,29+,31+,44?/m0/s1
• InChIKey: XVCZNVKPMWKKAW-SVXLWQSESA-N
• XLogP: 4.39
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.61
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(2-phenylethynyl)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-(2-phenylethynyl)phenoxy]phosphoryl]amino]propanoate (CID 118583277) 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-(2-phenylethynyl)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-(2-phenylethynyl)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-(2-phenylethynyl)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(C#Cc4ccccc4)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-(2-phenylethynyl)phenoxy]phosphoryl]amino]propanoate?

The InChIKey is XVCZNVKPMWKKAW-SVXLWQSESA-N. The full InChI is InChI=1S/C31H35FN3O8P/c1-20(2)41-28(37)22(4)34-44(39,43-25-15-13-24(14-16-25)12-11-23-9-7-6-8-10-23)40-19-26-27(36)31(5,32)29(42-26)35-18-17-21(3)33-30(35)38/h6-10,13-18,20,22,26-27,29,36H,3,19H2,1-2,4-5H3,(H,33,38)(H,34,39)/t22-,26+,27+,29+,31+,44?/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-(2-phenylethynyl)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-(2-phenylethynyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 627.61 g/mol, XLogP of 4.39, 10 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-(2-phenylethynyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 118583277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).