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

C22H34F4N5O9P — CID 118299985

About propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-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)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 118299985) has the molecular formula C22H34F4N5O9P and a molecular weight of 619.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-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)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 118299985
• Molecular Formula: C22H34F4N5O9P
• Molecular Weight: 619.51 g/mol
• Exact Mass: 619.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-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](n2cc(F)c(N)nc2=O)[C@H](O)[C@H]1F
• InChI: InChI=1S/C22H34F4N5O9P/c1-9(2)38-18(33)11(5)29-41(36,30-12(6)19(34)39-10(3)4)37-8-22(20(25)26)15(24)14(32)17(40-22)31-7-13(23)16(27)28-21(31)35/h7,9-12,14-15,17,20,32H,8H2,1-6H3,(H2,27,28,35)(H2,29,30,36)/t11-,12-,14+,15+,17+,22+/m0/s1
• InChIKey: TVYMNVWWBKLPII-AYGYDWRQSA-N
• XLogP: 1.18
• TPSA: 193.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.51
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-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)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 118299985) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-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)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-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)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-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](n2cc(F)c(N)nc2=O)[C@H](O)[C@H]1F.

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

The InChIKey is TVYMNVWWBKLPII-AYGYDWRQSA-N. The full InChI is InChI=1S/C22H34F4N5O9P/c1-9(2)38-18(33)11(5)29-41(36,30-12(6)19(34)39-10(3)4)37-8-22(20(25)26)15(24)14(32)17(40-22)31-7-13(23)16(27)28-21(31)35/h7,9-12,14-15,17,20,32H,8H2,1-6H3,(H2,27,28,35)(H2,29,30,36)/t11-,12-,14+,15+,17+,22+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-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)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-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 619.51 g/mol, XLogP of 1.18, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-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 118299985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).