[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

C10H15FN5O12P3S — CID 174255791

About [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (PubChem CID 174255791) has the molecular formula C10H15FN5O12P3S and a molecular weight of 541.24 g/mol. Its IUPAC name is [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
• PubChem CID: 174255791
• Molecular Formula: C10H15FN5O12P3S
• Molecular Weight: 541.24 g/mol
• Exact Mass: 540.96
• IUPAC Name: [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)C(F)C2O)c(=O)[nH]1
• InChI: InChI=1S/C10H15FN5O12P3S/c11-4-3(1-25-31(24,32)28-30(22,23)27-29(19,20)21)26-9(6(4)17)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H,22,23)(H,24,32)(H2,19,20,21)(H3,12,14,15,18)/t3-,4?,6?,9-,31?/m1/s1
• InChIKey: SUUHSEWWKRLFSZ-TXKBBYMRSA-N
• XLogP: -1.24
• TPSA: 261.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.24
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (CID 174255791) is [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)C(F)C2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The InChIKey is SUUHSEWWKRLFSZ-TXKBBYMRSA-N. The full InChI is InChI=1S/C10H15FN5O12P3S/c11-4-3(1-25-31(24,32)28-30(22,23)27-29(19,20)21)26-9(6(4)17)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H,22,23)(H,24,32)(H2,19,20,21)(H3,12,14,15,18)/t3-,4?,6?,9-,31?/m1/s1.

What are the key properties of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 541.24 g/mol, XLogP of -1.24, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 174255791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).