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

C22H34F3N4O10P — CID 118302598

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 118302598) has the molecular formula C22H34F3N4O10P and a molecular weight of 602.50 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 118302598
• Molecular Formula: C22H34F3N4O10P
• Molecular Weight: 602.50 g/mol
• Exact Mass: 602.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@]1(C(F)F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1F
• InChI: InChI=1S/C22H34F3N4O10P/c1-10(2)37-18(32)12(5)27-40(35,28-13(6)19(33)38-11(3)4)36-9-22(20(24)25)16(23)15(31)17(39-22)29-8-7-14(30)26-21(29)34/h7-8,10-13,15-17,20,31H,9H2,1-6H3,(H,26,30,34)(H2,27,28,35)/t12-,13-,15+,16+,17+,22+/m0/s1
• InChIKey: HWPKINURRVMHTM-JKANGXRUSA-N
• XLogP: 0.75
• TPSA: 187.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.50
LogP ≤ 5	0.75
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)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 118302598) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@]1(C(F)F)O[C@@H](n2ccc(=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)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is HWPKINURRVMHTM-JKANGXRUSA-N. The full InChI is InChI=1S/C22H34F3N4O10P/c1-10(2)37-18(32)12(5)27-40(35,28-13(6)19(33)38-11(3)4)36-9-22(20(24)25)16(23)15(31)17(39-22)29-8-7-14(30)26-21(29)34/h7-8,10-13,15-17,20,31H,9H2,1-6H3,(H,26,30,34)(H2,27,28,35)/t12-,13-,15+,16+,17+,22+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 602.50 g/mol, XLogP of 0.75, 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)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 118302598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).