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

C23H31FN3O10P — CID 132586839

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

propan-2-yl (2S)-2-[[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 132586839) has the molecular formula C23H31FN3O10P and a molecular weight of 559.48 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 132586839
• Molecular Formula: C23H31FN3O10P
• Molecular Weight: 559.48 g/mol
• Exact Mass: 559.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(COC[C@@]1(F)O[C@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H31FN3O10P/c1-14(2)35-18(29)15(3)26-38(33,37-16-8-6-5-7-9-16)13-34-12-23(24)19(30)22(4,32)20(36-23)27-11-10-17(28)25-21(27)31/h5-11,14-15,19-20,30,32H,12-13H2,1-4H3,(H,26,33)(H,25,28,31)/t15-,19-,20-,22+,23+,38?/m0/s1
• InChIKey: LRNWURKXTJCGLB-MWDXXEBQSA-N
• XLogP: 1.02
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.48
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
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 (2S)-2-[[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate (CID 132586839) is propan-2-yl (2S)-2-[[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is LRNWURKXTJCGLB-MWDXXEBQSA-N. The full InChI is InChI=1S/C23H31FN3O10P/c1-14(2)35-18(29)15(3)26-38(33,37-16-8-6-5-7-9-16)13-34-12-23(24)19(30)22(4,32)20(36-23)27-11-10-17(28)25-21(27)31/h5-11,14-15,19-20,30,32H,12-13H2,1-4H3,(H,26,33)(H,25,28,31)/t15-,19-,20-,22+,23+,38?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 559.48 g/mol, XLogP of 1.02, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 132586839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).