propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate

C22H32F5N4O9PS — CID 118302487

About propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate (PubChem CID 118302487) has the molecular formula C22H32F5N4O9PS and a molecular weight of 654.55 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
• PubChem CID: 118302487
• Molecular Formula: C22H32F5N4O9PS
• Molecular Weight: 654.55 g/mol
• Exact Mass: 654.15
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=S)(N[C@@H](C)C(=O)OC(C)C)OC[C@@]1(C(F)F)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)C1(F)F
• InChI: InChI=1S/C22H32F5N4O9PS/c1-9(2)38-17(34)11(5)29-41(42,30-12(6)18(35)39-10(3)4)37-8-21(19(24)25)22(26,27)14(32)16(40-21)31-7-13(23)15(33)28-20(31)36/h7,9-12,14,16,19,32H,8H2,1-6H3,(H,28,33,36)(H2,29,30,42)/t11-,12-,14-,16+,21-/m0/s1
• InChIKey: TYKMNTJYWGVZAO-URHZTHFWSA-N
• XLogP: 1.31
• TPSA: 170.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.55
LogP ≤ 5	1.31
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,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate (CID 118302487) is propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=S)(N[C@@H](C)C(=O)OC(C)C)OC[C@@]1(C(F)F)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)C1(F)F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate?

The InChIKey is TYKMNTJYWGVZAO-URHZTHFWSA-N. The full InChI is InChI=1S/C22H32F5N4O9PS/c1-9(2)38-17(34)11(5)29-41(42,30-12(6)18(35)39-10(3)4)37-8-21(19(24)25)22(26,27)14(32)16(40-21)31-7-13(23)15(33)28-20(31)36/h7,9-12,14,16,19,32H,8H2,1-6H3,(H,28,33,36)(H2,29,30,42)/t11-,12-,14-,16+,21-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate has a molecular weight of 654.55 g/mol, XLogP of 1.31, 13 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,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 118302487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).