propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate

C23H32FN4O8P — CID 123557433

About propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 123557433) has the molecular formula C23H32FN4O8P and a molecular weight of 542.50 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123557433
• Molecular Formula: C23H32FN4O8P
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.19
• IUPAC Name: propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: C=CC(COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1)C(O)C(F)C(O)n1ccc(N)nc1=O
• InChI: InChI=1S/C23H32FN4O8P/c1-5-16(20(29)19(24)21(30)28-12-11-18(25)26-23(28)32)13-34-37(33,36-17-9-7-6-8-10-17)27-15(4)22(31)35-14(2)3/h5-12,14-16,19-21,29-30H,1,13H2,2-4H3,(H,27,33)(H2,25,26,32)
• InChIKey: AVAHFDYDEKXECJ-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 175.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate (CID 123557433) is propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate is C=CC(COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1)C(O)C(F)C(O)n1ccc(N)nc1=O.

What is the InChIKey of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is AVAHFDYDEKXECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN4O8P/c1-5-16(20(29)19(24)21(30)28-12-11-18(25)26-23(28)32)13-34-37(33,36-17-9-7-6-8-10-17)27-15(4)22(31)35-14(2)3/h5-12,14-16,19-21,29-30H,1,13H2,2-4H3,(H,27,33)(H2,25,26,32).

What are the key properties of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 542.50 g/mol, XLogP of 1.95, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123557433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).