[2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C12H20ClFN3O12P3S — CID 123516656

About [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

[2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 123516656) has the molecular formula C12H20ClFN3O12P3S and a molecular weight of 577.74 g/mol. Its IUPAC name is [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

• Compound Name: [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• PubChem CID: 123516656
• Molecular Formula: C12H20ClFN3O12P3S
• Molecular Weight: 577.74 g/mol
• Exact Mass: 576.97
• IUPAC Name: [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• SMILES: CC(C(S)P(=O)(O)OP(=O)(O)OP(=O)(O)O)C1(CCl)OC(n2ccc(N)nc2=O)C(F)C1O
• InChI: InChI=1S/C12H20ClFN3O12P3S/c1-5(10(33)30(20,21)28-32(25,26)29-31(22,23)24)12(4-13)8(18)7(14)9(27-12)17-3-2-6(15)16-11(17)19/h2-3,5,7-10,18,33H,4H2,1H3,(H,20,21)(H,25,26)(H2,15,16,19)(H2,22,23,24)
• InChIKey: YVLPXYOGQQOQHS-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 240.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The IUPAC name of [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 123516656) is [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

What is the SMILES notation for [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The canonical SMILES for [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is CC(C(S)P(=O)(O)OP(=O)(O)OP(=O)(O)O)C1(CCl)OC(n2ccc(N)nc2=O)C(F)C1O.

What is the InChIKey of [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The InChIKey is YVLPXYOGQQOQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClFN3O12P3S/c1-5(10(33)30(20,21)28-32(25,26)29-31(22,23)24)12(4-13)8(18)7(14)9(27-12)17-3-2-6(15)16-11(17)19/h2-3,5,7-10,18,33H,4H2,1H3,(H,20,21)(H,25,26)(H2,15,16,19)(H2,22,23,24).

What are the key properties of [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

[2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 577.74 g/mol, XLogP of 0.33, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 123516656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).