S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate

C24H25FN5O6PS — CID 137014130

About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate (PubChem CID 137014130) has the molecular formula C24H25FN5O6PS and a molecular weight of 561.53 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate.

Molecular Properties

• Compound Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
• PubChem CID: 137014130
• Molecular Formula: C24H25FN5O6PS
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.12
• IUPAC Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
• SMILES: Nc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)c2ccc(F)cc2)OCc2ccccc2)c(=O)[nH]1
• InChI: InChI=1S/C24H25FN5O6PS/c25-19-8-6-18(7-9-19)23(32)38-13-12-35-37(33,36-14-17-4-2-1-3-5-17)16-34-11-10-30-15-27-20-21(30)28-24(26)29-22(20)31/h1-9,15H,10-14,16H2,(H3,26,28,29,31)
• InChIKey: NVEWWDOQFUIMCY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate?

The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate (CID 137014130) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate.

What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate?

The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate is Nc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)c2ccc(F)cc2)OCc2ccccc2)c(=O)[nH]1.

What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate?

The InChIKey is NVEWWDOQFUIMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN5O6PS/c25-19-8-6-18(7-9-19)23(32)38-13-12-35-37(33,36-14-17-4-2-1-3-5-17)16-34-11-10-30-15-27-20-21(30)28-24(26)29-22(20)31/h1-9,15H,10-14,16H2,(H3,26,28,29,31).

What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate?

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate has a molecular weight of 561.53 g/mol, XLogP of 3.82, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate is sourced from PubChem (CID 137014130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).