propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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

C22H33F4N4O9PS — CID 118303102

About propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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 118303102) has the molecular formula C22H33F4N4O9PS and a molecular weight of 636.56 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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: 118303102
• Molecular Formula: C22H33F4N4O9PS
• Molecular Weight: 636.56 g/mol
• Exact Mass: 636.16
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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)[C@H]1F
• InChI: InChI=1S/C22H33F4N4O9PS/c1-9(2)37-18(33)11(5)28-40(41,29-12(6)19(34)38-10(3)4)36-8-22(20(25)26)15(24)14(31)17(39-22)30-7-13(23)16(32)27-21(30)35/h7,9-12,14-15,17,20,31H,8H2,1-6H3,(H,27,32,35)(H2,28,29,41)/t11-,12-,14+,15+,17+,22+/m0/s1
• InChIKey: CELMPNMYPJNZDY-AYGYDWRQSA-N
• XLogP: 1.01
• TPSA: 170.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.56
LogP ≤ 5	1.01
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-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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 118303102) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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)[C@H]1F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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 CELMPNMYPJNZDY-AYGYDWRQSA-N. The full InChI is InChI=1S/C22H33F4N4O9PS/c1-9(2)37-18(33)11(5)28-40(41,29-12(6)19(34)38-10(3)4)36-8-22(20(25)26)15(24)14(31)17(39-22)30-7-13(23)16(32)27-21(30)35/h7,9-12,14-15,17,20,31H,8H2,1-6H3,(H,27,32,35)(H2,28,29,41)/t11-,12-,14+,15+,17+,22+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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 636.56 g/mol, XLogP of 1.01, 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-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-3-fluoro-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 118303102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).