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

C28H32F2N3O9P — CID 134482554

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

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3-fluoro-4-phenylphenoxy)phosphoryl]amino]propanoate (PubChem CID 134482554) has the molecular formula C28H32F2N3O9P and a molecular weight of 623.55 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3-fluoro-4-phenylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3-fluoro-4-phenylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 134482554
• Molecular Formula: C28H32F2N3O9P
• Molecular Weight: 623.55 g/mol
• Exact Mass: 623.18
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3-fluoro-4-phenylphenoxy)phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(-c2ccccc2)c(F)c1
• InChI: InChI=1S/C28H32F2N3O9P/c1-16(2)40-25(36)17(3)32-43(38,42-19-10-11-20(21(29)14-19)18-8-6-5-7-9-18)39-15-22-24(35)28(4,30)26(41-22)33-13-12-23(34)31-27(33)37/h5-14,16-17,22,24,26,35H,15H2,1-4H3,(H,32,38)(H,31,34,37)/t17?,22-,24-,26-,28-,43?/m1/s1
• InChIKey: WGNZDOYYJPULRW-KJQBKXKCSA-N
• XLogP: 3.46
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.55
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3-fluoro-4-phenylphenoxy)phosphoryl]amino]propanoate (CID 134482554) is propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3-fluoro-4-phenylphenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3-fluoro-4-phenylphenoxy)phosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(-c2ccccc2)c(F)c1.

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

The InChIKey is WGNZDOYYJPULRW-KJQBKXKCSA-N. The full InChI is InChI=1S/C28H32F2N3O9P/c1-16(2)40-25(36)17(3)32-43(38,42-19-10-11-20(21(29)14-19)18-8-6-5-7-9-18)39-15-22-24(35)28(4,30)26(41-22)33-13-12-23(34)31-27(33)37/h5-14,16-17,22,24,26,35H,15H2,1-4H3,(H,32,38)(H,31,34,37)/t17?,22-,24-,26-,28-,43?/m1/s1.

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

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3-fluoro-4-phenylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 623.55 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3-fluoro-4-phenylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 134482554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).