[2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C12H20ClFN3O11P3 — CID 123339899

About [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

[2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 123339899) has the molecular formula C12H20ClFN3O11P3 and a molecular weight of 529.68 g/mol. Its IUPAC name is [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

• Compound Name: [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• PubChem CID: 123339899
• Molecular Formula: C12H20ClFN3O11P3
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.00
• IUPAC Name: [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• SMILES: CC(C(F)P(=O)(O)OP(=O)(O)OP(=O)(O)O)C1(CCl)CCC(n2ccc(N)nc2=O)O1
• InChI: InChI=1S/C12H20ClFN3O11P3/c1-7(10(14)29(19,20)27-31(24,25)28-30(21,22)23)12(6-13)4-2-9(26-12)17-5-3-8(15)16-11(17)18/h3,5,7,9-10H,2,4,6H2,1H3,(H,19,20)(H,24,25)(H2,15,16,18)(H2,21,22,23)
• InChIKey: ZGUWTENOOGNYJA-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 220.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The IUPAC name of [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 123339899) is [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

What is the SMILES notation for [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The canonical SMILES for [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is CC(C(F)P(=O)(O)OP(=O)(O)OP(=O)(O)O)C1(CCl)CCC(n2ccc(N)nc2=O)O1.

What is the InChIKey of [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The InChIKey is ZGUWTENOOGNYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClFN3O11P3/c1-7(10(14)29(19,20)27-31(24,25)28-30(21,22)23)12(6-13)4-2-9(26-12)17-5-3-8(15)16-11(17)18/h3,5,7,9-10H,2,4,6H2,1H3,(H,19,20)(H,24,25)(H2,15,16,18)(H2,21,22,23).

What are the key properties of [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

[2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 529.68 g/mol, XLogP of 1.46, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 123339899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).