[[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H19FN5O12P3 — CID 123240122

About [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123240122) has the molecular formula C12H19FN5O12P3 and a molecular weight of 537.23 g/mol. Its IUPAC name is [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 123240122
• Molecular Formula: C12H19FN5O12P3
• Molecular Weight: 537.23 g/mol
• Exact Mass: 537.02
• IUPAC Name: [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC1(O)CC(CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C12H19FN5O12P3/c1-11(19)2-12(3-13,4-27-32(23,24)30-33(25,26)29-31(20,21)22)28-10(11)18-6-17-7-8(14)15-5-16-9(7)18/h5-6,10,19H,2-4H2,1H3,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)
• InChIKey: OEFTVPDSEBNBJZ-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 258.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	537.23
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	6
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 [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123240122) is [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1(O)CC(CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21.

What is the InChIKey of [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is OEFTVPDSEBNBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN5O12P3/c1-11(19)2-12(3-13,4-27-32(23,24)30-33(25,26)29-31(20,21)22)28-10(11)18-6-17-7-8(14)15-5-16-9(7)18/h5-6,10,19H,2-4H2,1H3,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22).

What are the key properties of [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 537.23 g/mol, XLogP of 0.13, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123240122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).