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

C26H26F2N5O6PS2 — CID 145045913

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

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-fluorobenzoyl)sulfanylethoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate (PubChem CID 145045913) has the molecular formula C26H26F2N5O6PS2 and a molecular weight of 637.63 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-fluorobenzoyl)sulfanylethoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate.

Molecular Properties

• Compound Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-fluorobenzoyl)sulfanylethoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
• PubChem CID: 145045913
• Molecular Formula: C26H26F2N5O6PS2
• Molecular Weight: 637.63 g/mol
• Exact Mass: 637.10
• IUPAC Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-fluorobenzoyl)sulfanylethoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
• SMILES: Nc1nc2c(ncn2CCOCP(OCCSC(=O)c2ccc(F)cc2)OCCSC(=O)c2ccc(F)cc2)c(=O)[nH]1
• InChI: InChI=1S/C26H26F2N5O6PS2/c27-19-5-1-17(2-6-19)24(35)41-13-11-38-40(39-12-14-42-25(36)18-3-7-20(28)8-4-18)16-37-10-9-33-15-30-21-22(33)31-26(29)32-23(21)34/h1-8,15H,9-14,16H2,(H3,29,31,32,34)
• InChIKey: XWVBMMQFCYKDBW-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[2-(4-fluorobenzoyl)sulfanylethoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate?

The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-fluorobenzoyl)sulfanylethoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate (CID 145045913) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-fluorobenzoyl)sulfanylethoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate.

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

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

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

The InChIKey is XWVBMMQFCYKDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N5O6PS2/c27-19-5-1-17(2-6-19)24(35)41-13-11-38-40(39-12-14-42-25(36)18-3-7-20(28)8-4-18)16-37-10-9-33-15-30-21-22(33)31-26(29)32-23(21)34/h1-8,15H,9-14,16H2,(H3,29,31,32,34).

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

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-fluorobenzoyl)sulfanylethoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate has a molecular weight of 637.63 g/mol, XLogP of 4.45, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-fluorobenzoyl)sulfanylethoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate is sourced from PubChem (CID 145045913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).