propan-2-yl (2S)-2-[[[(2R,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H30F2N5O8P — CID 130425741

About propan-2-yl (2S)-2-[[[(2R,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 130425741) has the molecular formula C22H30F2N5O8P and a molecular weight of 561.48 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 130425741
• Molecular Formula: C22H30F2N5O8P
• Molecular Weight: 561.48 g/mol
• Exact Mass: 561.18
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@@](N)(CF)C1O)Oc1ccccc1
• InChI: InChI=1S/C22H30F2N5O8P/c1-12(2)35-19(31)13(3)28-38(33,37-14-7-5-4-6-8-14)34-10-16-17(30)22(26,11-23)20(36-16)29-9-15(24)18(25)27-21(29)32/h4-9,12-13,16-17,20,30H,10-11,26H2,1-3H3,(H,28,33)(H2,25,27,32)/t13-,16+,17?,20+,22+,38-/m0/s1
• InChIKey: IRWZCPDKLFQSGI-VCYAUABUSA-N
• XLogP: 1.02
• TPSA: 190.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	1.02
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,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 130425741) is propan-2-yl (2S)-2-[[[(2R,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@@](N)(CF)C1O)Oc1ccccc1.

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

The InChIKey is IRWZCPDKLFQSGI-VCYAUABUSA-N. The full InChI is InChI=1S/C22H30F2N5O8P/c1-12(2)35-19(31)13(3)28-38(33,37-14-7-5-4-6-8-14)34-10-16-17(30)22(26,11-23)20(36-16)29-9-15(24)18(25)27-21(29)32/h4-9,12-13,16-17,20,30H,10-11,26H2,1-3H3,(H,28,33)(H2,25,27,32)/t13-,16+,17?,20+,22+,38-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 561.48 g/mol, XLogP of 1.02, 11 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,4R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130425741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).