propan-2-yl (2S)-2-[[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C28H41FN3O9PS2 — CID 121404624

About propan-2-yl (2S)-2-[[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 121404624) has the molecular formula C28H41FN3O9PS2 and a molecular weight of 677.75 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 121404624
• Molecular Formula: C28H41FN3O9PS2
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.20
• IUPAC Name: propan-2-yl (2S)-2-[[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OCCc1ccccc1SSC(C)(C)C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C28H41FN3O9PS2/c1-17(2)40-24(35)18(3)31-42(37,38-15-13-19-10-8-9-11-21(19)43-44-27(4,5)6)39-16-20-23(34)28(7,29)25(41-20)32-14-12-22(33)30-26(32)36/h8-12,14,17-18,20,23,25,34H,13,15-16H2,1-7H3,(H,31,37)(H,30,33,36)/t18-,20+,23+,25+,28+,42?/m0/s1
• InChIKey: JKCZELVJGGQYPT-NTZMVHEASA-N
• XLogP: 4.38
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-2-[[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 121404624) is propan-2-yl (2S)-2-[[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OCCc1ccccc1SSC(C)(C)C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O.

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

The InChIKey is JKCZELVJGGQYPT-NTZMVHEASA-N. The full InChI is InChI=1S/C28H41FN3O9PS2/c1-17(2)40-24(35)18(3)31-42(37,38-15-13-19-10-8-9-11-21(19)43-44-27(4,5)6)39-16-20-23(34)28(7,29)25(41-20)32-14-12-22(33)30-26(32)36/h8-12,14,17-18,20,23,25,34H,13,15-16H2,1-7H3,(H,31,37)(H,30,33,36)/t18-,20+,23+,25+,28+,42?/m0/s1.

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

propan-2-yl (2S)-2-[[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 677.75 g/mol, XLogP of 4.38, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 121404624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).