[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid

C27H47F5N3O7P — CID 24970051

About [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid (PubChem CID 24970051) has the molecular formula C27H47F5N3O7P and a molecular weight of 651.65 g/mol. Its IUPAC name is [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid
• PubChem CID: 24970051
• Molecular Formula: C27H47F5N3O7P
• Molecular Weight: 651.65 g/mol
• Exact Mass: 651.31
• IUPAC Name: [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid
• SMILES: Nc1ccn(C[C@@H](CO)OCP(=O)(O)OCCCCCCCCCCCOCCCCCCC(F)(F)C(F)(F)F)c(=O)n1
• InChI: InChI=1S/C27H47F5N3O7P/c28-26(29,27(30,31)32)15-10-6-9-12-18-40-17-11-7-4-2-1-3-5-8-13-19-42-43(38,39)22-41-23(21-36)20-35-16-14-24(33)34-25(35)37/h14,16,23,36H,1-13,15,17-22H2,(H,38,39)(H2,33,34,37)/t23-/m0/s1
• InChIKey: DYCVRKOVVNUEKD-QHCPKHFHSA-N
• XLogP: 6.04
• TPSA: 146.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.65
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid?

The IUPAC name of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid (CID 24970051) is [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid.

What is the SMILES notation for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid?

The canonical SMILES for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid is Nc1ccn(C[C@@H](CO)OCP(=O)(O)OCCCCCCCCCCCOCCCCCCC(F)(F)C(F)(F)F)c(=O)n1.

What is the InChIKey of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid?

The InChIKey is DYCVRKOVVNUEKD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H47F5N3O7P/c28-26(29,27(30,31)32)15-10-6-9-12-18-40-17-11-7-4-2-1-3-5-8-13-19-42-43(38,39)22-41-23(21-36)20-35-16-14-24(33)34-25(35)37/h14,16,23,36H,1-13,15,17-22H2,(H,38,39)(H2,33,34,37)/t23-/m0/s1.

What are the key properties of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid?

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid has a molecular weight of 651.65 g/mol, XLogP of 6.04, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid is sourced from PubChem (CID 24970051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).