propan-2-yl 2-amino-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propanoate

C22H29FN3O9P — CID 141478764

About propan-2-yl 2-amino-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propanoate

propan-2-yl 2-amino-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propanoate (PubChem CID 141478764) has the molecular formula C22H29FN3O9P and a molecular weight of 529.46 g/mol. Its IUPAC name is propan-2-yl 2-amino-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-amino-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propanoate
• PubChem CID: 141478764
• Molecular Formula: C22H29FN3O9P
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.16
• IUPAC Name: propan-2-yl 2-amino-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propanoate
• SMILES: CC(C)OC(=O)C(C)(N)P(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)22(4,24)36(31,35-14-8-6-5-7-9-14)32-12-15-17(28)21(3,23)18(34-15)26-11-10-16(27)25-20(26)30/h5-11,13,15,17-18,28H,12,24H2,1-4H3,(H,25,27,30)/t15-,17-,18-,21-,22?,36?/m1/s1
• InChIKey: JVNYAUZGBOKYDW-TUZYNBRASA-N
• XLogP: 1.44
• TPSA: 172.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-amino-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propanoate (CID 141478764) is propan-2-yl 2-amino-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propanoate.

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

The canonical SMILES for propan-2-yl 2-amino-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propanoate is CC(C)OC(=O)C(C)(N)P(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is JVNYAUZGBOKYDW-TUZYNBRASA-N. The full InChI is InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)22(4,24)36(31,35-14-8-6-5-7-9-14)32-12-15-17(28)21(3,23)18(34-15)26-11-10-16(27)25-20(26)30/h5-11,13,15,17-18,28H,12,24H2,1-4H3,(H,25,27,30)/t15-,17-,18-,21-,22?,36?/m1/s1.

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

propan-2-yl 2-amino-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propanoate has a molecular weight of 529.46 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-amino-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propanoate is sourced from PubChem (CID 141478764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).