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

C25H28F3N4O8P — CID 162596176

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

propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 162596176) has the molecular formula C25H28F3N4O8P and a molecular weight of 600.49 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 162596176
• Molecular Formula: C25H28F3N4O8P
• Molecular Weight: 600.49 g/mol
• Exact Mass: 600.16
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C25H28F3N4O8P/c1-13(2)38-22(34)14(3)31-41(36,40-17-9-8-15-6-4-5-7-16(15)10-17)37-12-19-20(33)25(27,28)23(39-19)32-11-18(26)21(29)30-24(32)35/h4-11,13-14,19-20,23,33H,12H2,1-3H3,(H,31,36)(H2,29,30,35)/t14-,19+,20+,23+,41?/m0/s1
• InChIKey: LQCCUVFFZFOPOO-CLRCNGAQSA-N
• XLogP: 3.14
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.49
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
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,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 162596176) is propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccc2ccccc2c1.

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

The InChIKey is LQCCUVFFZFOPOO-CLRCNGAQSA-N. The full InChI is InChI=1S/C25H28F3N4O8P/c1-13(2)38-22(34)14(3)31-41(36,40-17-9-8-15-6-4-5-7-16(15)10-17)37-12-19-20(33)25(27,28)23(39-19)32-11-18(26)21(29)30-24(32)35/h4-11,13-14,19-20,23,33H,12H2,1-3H3,(H,31,36)(H2,29,30,35)/t14-,19+,20+,23+,41?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 600.49 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162596176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).