propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C23H37FN3O10PS — CID 118465969

About propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 118465969) has the molecular formula C23H37FN3O10PS and a molecular weight of 597.60 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 118465969
• Molecular Formula: C23H37FN3O10PS
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.19
• IUPAC Name: propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CF
• InChI: InChI=1S/C23H37FN3O10PS/c1-13(2)36-20(30)14(3)26-38(33,34-9-10-39-21(31)23(4,5)6)35-12-16-15(11-24)18(29)19(37-16)27-8-7-17(28)25-22(27)32/h7-8,13-16,18-19,29H,9-12H2,1-6H3,(H,26,33)(H,25,28,32)/t14-,15+,16+,18+,19+,38-/m0/s1
• InChIKey: GFMSYJJNQBOYIE-ZXPXGDEZSA-N
• XLogP: 1.76
• TPSA: 175.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.60
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 118465969) is propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CF.

What is the InChIKey of propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is GFMSYJJNQBOYIE-ZXPXGDEZSA-N. The full InChI is InChI=1S/C23H37FN3O10PS/c1-13(2)36-20(30)14(3)26-38(33,34-9-10-39-21(31)23(4,5)6)35-12-16-15(11-24)18(29)19(37-16)27-8-7-17(28)25-22(27)32/h7-8,13-16,18-19,29H,9-12H2,1-6H3,(H,26,33)(H,25,28,32)/t14-,15+,16+,18+,19+,38-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 597.60 g/mol, XLogP of 1.76, 13 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-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 118465969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).