[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid

C36H62N3O8P — CID 11578443

About [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid (PubChem CID 11578443) has the molecular formula C36H62N3O8P and a molecular weight of 695.88 g/mol. Its IUPAC name is [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
• PubChem CID: 11578443
• Molecular Formula: C36H62N3O8P
• Molecular Weight: 695.88 g/mol
• Exact Mass: 695.43
• IUPAC Name: [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O)OCc1ccccc1
• InChI: InChI=1S/C36H62N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-44-29-34(45-28-32-21-18-17-19-22-32)30-47-48(42,43)31-46-33(27-40)26-39-24-23-35(37)38-36(39)41/h17-19,21-24,33-34,40H,2-16,20,25-31H2,1H3,(H,42,43)(H2,37,38,41)/t33-,34-/m0/s1
• InChIKey: RDPZVURVEFPPIB-HEVIKAOCSA-N
• XLogP: 7.23
• TPSA: 155.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_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-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid?

The IUPAC name of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid (CID 11578443) is [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid.

What is the SMILES notation for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid?

The canonical SMILES for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid is CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O)OCc1ccccc1.

What is the InChIKey of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid?

The InChIKey is RDPZVURVEFPPIB-HEVIKAOCSA-N. The full InChI is InChI=1S/C36H62N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-44-29-34(45-28-32-21-18-17-19-22-32)30-47-48(42,43)31-46-33(27-40)26-39-24-23-35(37)38-36(39)41/h17-19,21-24,33-34,40H,2-16,20,25-31H2,1H3,(H,42,43)(H2,37,38,41)/t33-,34-/m0/s1.

What are the key properties of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid?

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid has a molecular weight of 695.88 g/mol, XLogP of 7.23, 31 rotatable bonds, 3 hydrogen bond donors, and 10 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-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid is sourced from PubChem (CID 11578443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).