2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane

C22H32F3N4O7P — CID 144900674

About 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane

2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane (PubChem CID 144900674) has the molecular formula C22H32F3N4O7P and a molecular weight of 552.49 g/mol. Its IUPAC name is 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane.

Molecular Properties

• Compound Name: 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
• PubChem CID: 144900674
• Molecular Formula: C22H32F3N4O7P
• Molecular Weight: 552.49 g/mol
• Exact Mass: 552.20
• IUPAC Name: 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
• SMILES: COC(C)C.FCF.Nc1nc(=O)n(C2CC(O)C(COP(NCC=O)Oc3ccccc3)O2)cc1F
• InChI: InChI=1S/C17H20FN4O6P.C4H10O.CH2F2/c18-12-9-22(17(25)21-16(12)19)15-8-13(24)14(27-15)10-26-29(20-6-7-23)28-11-4-2-1-3-5-11;1-4(2)5-3;2-1-3/h1-5,7,9,13-15,20,24H,6,8,10H2,(H2,19,21,25);4H,1-3H3;1H2
• InChIKey: NMJGKBXOUAUZEM-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane?

The IUPAC name of 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane (CID 144900674) is 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane.

What is the SMILES notation for 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane?

The canonical SMILES for 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane is COC(C)C.FCF.Nc1nc(=O)n(C2CC(O)C(COP(NCC=O)Oc3ccccc3)O2)cc1F.

What is the InChIKey of 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane?

The InChIKey is NMJGKBXOUAUZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN4O6P.C4H10O.CH2F2/c18-12-9-22(17(25)21-16(12)19)15-8-13(24)14(27-15)10-26-29(20-6-7-23)28-11-4-2-1-3-5-11;1-4(2)5-3;2-1-3/h1-5,7,9,13-15,20,24H,6,8,10H2,(H2,19,21,25);4H,1-3H3;1H2.

What are the key properties of 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane?

2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane has a molecular weight of 552.49 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane is sourced from PubChem (CID 144900674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).