propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H28FN4O9P — CID 142617646

About propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 142617646) has the molecular formula C23H28FN4O9P and a molecular weight of 554.47 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 142617646
• Molecular Formula: C23H28FN4O9P
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.16
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2cc(F)c(N)nc2=O)C(O)C1O
• InChI: InChI=1S/C23H28FN4O9P/c1-5-23(18(30)17(29)20(36-23)28-11-16(24)19(25)26-22(28)32)12-34-38(33,37-15-9-7-6-8-10-15)27-14(4)21(31)35-13(2)3/h1,6-11,13-14,17-18,20,29-30H,12H2,2-4H3,(H,27,33)(H2,25,26,32)/t14-,17?,18?,20+,23+,38-/m0/s1
• InChIKey: CEJDCJRYXHEODM-SKFUEAQESA-N
• XLogP: 0.72
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 142617646) is propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2cc(F)c(N)nc2=O)C(O)C1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is CEJDCJRYXHEODM-SKFUEAQESA-N. The full InChI is InChI=1S/C23H28FN4O9P/c1-5-23(18(30)17(29)20(36-23)28-11-16(24)19(25)26-22(28)32)12-34-38(33,37-15-9-7-6-8-10-15)27-14(4)21(31)35-13(2)3/h1,6-11,13-14,17-18,20,29-30H,12H2,2-4H3,(H,27,33)(H2,25,26,32)/t14-,17?,18?,20+,23+,38-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 554.47 g/mol, XLogP of 0.72, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 142617646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).