S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde

C27H32N5O6PS2 — CID 145045994

About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde (PubChem CID 145045994) has the molecular formula C27H32N5O6PS2 and a molecular weight of 617.69 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde.

Molecular Properties

• Compound Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde
• PubChem CID: 145045994
• Molecular Formula: C27H32N5O6PS2
• Molecular Weight: 617.69 g/mol
• Exact Mass: 617.15
• IUPAC Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde
• SMILES: CSCCOP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCCSC(=O)c1ccccc1.O=Cc1ccccc1
• InChI: InChI=1S/C20H26N5O5PS2.C7H6O/c1-32-11-9-29-31(30-10-12-33-19(27)15-5-3-2-4-6-15)14-28-8-7-25-13-22-16-17(25)23-20(21)24-18(16)26;8-6-7-4-2-1-3-5-7/h2-6,13H,7-12,14H2,1H3,(H3,21,23,24,26);1-6H
• InChIKey: VJIBXHTYXUAJGS-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde?

The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde (CID 145045994) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde.

What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde?

The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde is CSCCOP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCCSC(=O)c1ccccc1.O=Cc1ccccc1.

What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde?

The InChIKey is VJIBXHTYXUAJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N5O5PS2.C7H6O/c1-32-11-9-29-31(30-10-12-33-19(27)15-5-3-2-4-6-15)14-28-8-7-25-13-22-16-17(25)23-20(21)24-18(16)26;8-6-7-4-2-1-3-5-7/h2-6,13H,7-12,14H2,1H3,(H3,21,23,24,26);1-6H.

What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde?

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde has a molecular weight of 617.69 g/mol, XLogP of 4.46, 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-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde is sourced from PubChem (CID 145045994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).