[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid

C27H50N3O9PS — CID 162506370

About [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid

[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid (PubChem CID 162506370) has the molecular formula C27H50N3O9PS and a molecular weight of 623.75 g/mol. Its IUPAC name is [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid.

Molecular Properties

• Compound Name: [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid
• PubChem CID: 162506370
• Molecular Formula: C27H50N3O9PS
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.30
• IUPAC Name: [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid
• SMILES: CC1(CCCCCCCCCCCCS(=O)(=O)CCCOP(=O)(O)COC(CO)Cn2ccc(N)nc2=O)COC1
• InChI: InChI=1S/C27H50N3O9PS/c1-27(21-37-22-27)14-10-8-6-4-2-3-5-7-9-11-17-41(35,36)18-12-16-39-40(33,34)23-38-24(20-31)19-30-15-13-25(28)29-26(30)32/h13,15,24,31H,2-12,14,16-23H2,1H3,(H,33,34)(H2,28,29,32)
• InChIKey: BIUCQBURAUWSTM-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 180.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid?

The IUPAC name of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid (CID 162506370) is [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid.

What is the SMILES notation for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid?

The canonical SMILES for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid is CC1(CCCCCCCCCCCCS(=O)(=O)CCCOP(=O)(O)COC(CO)Cn2ccc(N)nc2=O)COC1.

What is the InChIKey of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid?

The InChIKey is BIUCQBURAUWSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N3O9PS/c1-27(21-37-22-27)14-10-8-6-4-2-3-5-7-9-11-17-41(35,36)18-12-16-39-40(33,34)23-38-24(20-31)19-30-15-13-25(28)29-26(30)32/h13,15,24,31H,2-12,14,16-23H2,1H3,(H,33,34)(H2,28,29,32).

What are the key properties of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid?

[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid has a molecular weight of 623.75 g/mol, XLogP of 3.49, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid is sourced from PubChem (CID 162506370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).