S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate

C25H27ClN5O6PS — CID 136953726

About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate (PubChem CID 136953726) has the molecular formula C25H27ClN5O6PS and a molecular weight of 592.01 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
• PubChem CID: 136953726
• Molecular Formula: C25H27ClN5O6PS
• Molecular Weight: 592.01 g/mol
• Exact Mass: 591.11
• IUPAC Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
• SMILES: Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C25H27ClN5O6PS/c1-17-5-7-19(8-6-17)24(33)39-12-11-36-38(34,37-14-18-3-2-4-20(26)13-18)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32/h2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32)
• InChIKey: FAYLTFXHRMTJHB-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.01
LogP ≤ 5	4.64
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-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?

The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate (CID 136953726) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate.

What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?

The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate is Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1.

What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?

The InChIKey is FAYLTFXHRMTJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN5O6PS/c1-17-5-7-19(8-6-17)24(33)39-12-11-36-38(34,37-14-18-3-2-4-20(26)13-18)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32/h2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32).

What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate has a molecular weight of 592.01 g/mol, XLogP of 4.64, 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-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 136953726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).