propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate

C21H31FN3O9P — CID 126481559

About propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate (PubChem CID 126481559) has the molecular formula C21H31FN3O9P and a molecular weight of 519.46 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate
• PubChem CID: 126481559
• Molecular Formula: C21H31FN3O9P
• Molecular Weight: 519.46 g/mol
• Exact Mass: 519.18
• IUPAC Name: propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate
• SMILES: C=C/C=C(\C)OP(=O)(N[C@@H](C)C(=O)OC(C)C)OCC1OC(n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C21H31FN3O9P/c1-7-8-13(4)34-35(30,24-14(5)18(28)32-12(2)3)31-11-15-17(27)21(6,22)19(33-15)25-10-9-16(26)23-20(25)29/h7-10,12,14-15,17,19,27H,1,11H2,2-6H3,(H,24,30)(H,23,26,29)/b13-8+/t14-,15?,17+,19?,21+,35?/m0/s1
• InChIKey: QYQQIJYFRUPCNQ-LTJSAUJUSA-N
• XLogP: 1.68
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.46
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate (CID 126481559) is propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate is C=C/C=C(\C)OP(=O)(N[C@@H](C)C(=O)OC(C)C)OCC1OC(n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate?

The InChIKey is QYQQIJYFRUPCNQ-LTJSAUJUSA-N. The full InChI is InChI=1S/C21H31FN3O9P/c1-7-8-13(4)34-35(30,24-14(5)18(28)32-12(2)3)31-11-15-17(27)21(6,22)19(33-15)25-10-9-16(26)23-20(25)29/h7-10,12,14-15,17,19,27H,1,11H2,2-6H3,(H,24,30)(H,23,26,29)/b13-8+/t14-,15?,17+,19?,21+,35?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate has a molecular weight of 519.46 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126481559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).