[1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

C16H21F3N5O9P — CID 123823279

About [1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

[1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (PubChem CID 123823279) has the molecular formula C16H21F3N5O9P and a molecular weight of 515.34 g/mol. Its IUPAC name is [1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• PubChem CID: 123823279
• Molecular Formula: C16H21F3N5O9P
• Molecular Weight: 515.34 g/mol
• Exact Mass: 515.10
• IUPAC Name: [1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• SMILES: CCOC(=O)C(OCC1OC(n2cnc3c(N)nc(C(F)(F)F)nc32)C(O)C1OC)P(=O)(O)O
• InChI: InChI=1S/C16H21F3N5O9P/c1-3-31-13(26)14(34(27,28)29)32-4-6-9(30-2)8(25)12(33-6)24-5-21-7-10(20)22-15(16(17,18)19)23-11(7)24/h5-6,8-9,12,14,25H,3-4H2,1-2H3,(H2,20,22,23)(H2,27,28,29)
• InChIKey: CZHHEGQBVNMJBG-UHFFFAOYSA-N
• XLogP: -0.22
• TPSA: 201.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.34
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	4
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 [1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The IUPAC name of [1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (CID 123823279) is [1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The canonical SMILES for [1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is CCOC(=O)C(OCC1OC(n2cnc3c(N)nc(C(F)(F)F)nc32)C(O)C1OC)P(=O)(O)O.

What is the InChIKey of [1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The InChIKey is CZHHEGQBVNMJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N5O9P/c1-3-31-13(26)14(34(27,28)29)32-4-6-9(30-2)8(25)12(33-6)24-5-21-7-10(20)22-15(16(17,18)19)23-11(7)24/h5-6,8-9,12,14,25H,3-4H2,1-2H3,(H2,20,22,23)(H2,27,28,29).

What are the key properties of [1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

[1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid has a molecular weight of 515.34 g/mol, XLogP of -0.22, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 123823279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).