[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate

C20H24F3N6O13P3 — CID 25197217

About [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate (PubChem CID 25197217) has the molecular formula C20H24F3N6O13P3 and a molecular weight of 706.36 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate
• PubChem CID: 25197217
• Molecular Formula: C20H24F3N6O13P3
• Molecular Weight: 706.36 g/mol
• Exact Mass: 706.06
• IUPAC Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCc2ccc(CNC(=O)C(F)(F)F)cc2)O1
• InChI: InChI=1S/C20H24F3N6O13P3/c21-20(22,23)19(31)25-6-11-1-3-12(4-2-11)7-38-43(32,33)41-45(36,37)42-44(34,35)39-8-14-13(30)5-15(40-14)29-10-28-16-17(24)26-9-27-18(16)29/h1-4,9-10,13-15,30H,5-8H2,(H,25,31)(H,32,33)(H,34,35)(H,36,37)(H2,24,26,27)/t13-,14+,15+/m0/s1
• InChIKey: PUBIPLXQNXLLMA-RRFJBIMHSA-N
• XLogP: 1.80
• TPSA: 277.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.36
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate (CID 25197217) is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCc2ccc(CNC(=O)C(F)(F)F)cc2)O1.

What is the InChIKey of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate?

The InChIKey is PUBIPLXQNXLLMA-RRFJBIMHSA-N. The full InChI is InChI=1S/C20H24F3N6O13P3/c21-20(22,23)19(31)25-6-11-1-3-12(4-2-11)7-38-43(32,33)41-45(36,37)42-44(34,35)39-8-14-13(30)5-15(40-14)29-10-28-16-17(24)26-9-27-18(16)29/h1-4,9-10,13-15,30H,5-8H2,(H,25,31)(H,32,33)(H,34,35)(H,36,37)(H2,24,26,27)/t13-,14+,15+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate?

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate has a molecular weight of 706.36 g/mol, XLogP of 1.80, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 25197217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).