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

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

2-fluoroethyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 25096318) has the molecular formula C21H26F2N3O9P and a molecular weight of 533.42 g/mol. Its IUPAC name is 2-fluoroethyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name	2-fluoroethyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID	25096318
Molecular Formula	C21H26F2N3O9P
Molecular Weight	533.42 g/mol
Exact Mass	533.14
IUPAC Name	2-fluoroethyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILES	C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(C)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCCF
InChI	InChI=1S/C21H26F2N3O9P/c1-13(18(29)32-11-9-22)25-36(31,35-14-6-4-3-5-7-14)33-12-15-17(28)21(2,23)19(34-15)26-10-8-16(27)24-20(26)30/h3-8,10,13,15,17,19,28H,9,11-12H2,1-2H3,(H,25,31)(H,24,27,30)/t13-,15+,17+,19+,21?,36?/m0/s1
InChIKey	HSHYBEOUWLNWEG-CNNFUTSVSA-N
XLogP	1.22
TPSA	158.18 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-fluoroethyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 25096318) is 2-fluoroethyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is HSHYBEOUWLNWEG-CNNFUTSVSA-N. The full InChI is InChI=1S/C21H26F2N3O9P/c1-13(18(29)32-11-9-22)25-36(31,35-14-6-4-3-5-7-14)33-12-15-17(28)21(2,23)19(34-15)26-10-8-16(27)24-20(26)30/h3-8,10,13,15,17,19,28H,9,11-12H2,1-2H3,(H,25,31)(H,24,27,30)/t13-,15+,17+,19+,21?,36?/m0/s1.

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

2-fluoroethyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 533.42 g/mol, XLogP of 1.22, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoroethyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 25096318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).