[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H13F3N5O12P3 — CID 136994272

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

[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 136994272) has the molecular formula C10H13F3N5O12P3 and a molecular weight of 545.15 g/mol. Its IUPAC name is [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 136994272
• Molecular Formula: C10H13F3N5O12P3
• Molecular Weight: 545.15 g/mol
• Exact Mass: 544.97
• IUPAC Name: [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](F)[C@H]2F)c(=O)[nH]1
• InChI: InChI=1S/C10H13F3N5O12P3/c11-3-5(12)10(13,1-27-32(23,24)30-33(25,26)29-31(20,21)22)28-8(3)18-2-15-4-6(18)16-9(14)17-7(4)19/h2-3,5,8H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,14,16,17,19)/t3-,5+,8-,10-/m1/s1
• InChIKey: IREWASKCXGJKIX-HVDHTTBBSA-N
• XLogP: -0.08
• TPSA: 258.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.15
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 136994272) is [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

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

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

The InChIKey is IREWASKCXGJKIX-HVDHTTBBSA-N. The full InChI is InChI=1S/C10H13F3N5O12P3/c11-3-5(12)10(13,1-27-32(23,24)30-33(25,26)29-31(20,21)22)28-8(3)18-2-15-4-6(18)16-9(14)17-7(4)19/h2-3,5,8H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,14,16,17,19)/t3-,5+,8-,10-/m1/s1.

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

[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 545.15 g/mol, XLogP of -0.08, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 136994272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).