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

C24H33FN3O10P — CID 25094730

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

butyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate (PubChem CID 25094730) has the molecular formula C24H33FN3O10P and a molecular weight of 573.51 g/mol. Its IUPAC name is butyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 25094730
• Molecular Formula: C24H33FN3O10P
• Molecular Weight: 573.51 g/mol
• Exact Mass: 573.19
• IUPAC Name: butyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(C)(F)[C@@H]1O)Oc1ccc(OC)cc1
• InChI: InChI=1S/C24H33FN3O10P/c1-5-6-13-35-21(31)15(2)27-39(33,38-17-9-7-16(34-4)8-10-17)36-14-18-20(30)24(3,25)22(37-18)28-12-11-19(29)26-23(28)32/h7-12,15,18,20,22,30H,5-6,13-14H2,1-4H3,(H,27,33)(H,26,29,32)/t15-,18+,20+,22+,24?,39?/m0/s1
• InChIKey: ZTAUFJUBTFLORM-CJBWEABUSA-N
• XLogP: 2.06
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate (CID 25094730) is butyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for butyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(C)(F)[C@@H]1O)Oc1ccc(OC)cc1.

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

The InChIKey is ZTAUFJUBTFLORM-CJBWEABUSA-N. The full InChI is InChI=1S/C24H33FN3O10P/c1-5-6-13-35-21(31)15(2)27-39(33,38-17-9-7-16(34-4)8-10-17)36-14-18-20(30)24(3,25)22(37-18)28-12-11-19(29)26-23(28)32/h7-12,15,18,20,22,30H,5-6,13-14H2,1-4H3,(H,27,33)(H,26,29,32)/t15-,18+,20+,22+,24?,39?/m0/s1.

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

butyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate has a molecular weight of 573.51 g/mol, XLogP of 2.06, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 25094730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).