2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid

C28H50N5O5PS2 — CID 167219474

About 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid (PubChem CID 167219474) has the molecular formula C28H50N5O5PS2 and a molecular weight of 631.85 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid.

Molecular Properties

• Compound Name: 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid
• PubChem CID: 167219474
• Molecular Formula: C28H50N5O5PS2
• Molecular Weight: 631.85 g/mol
• Exact Mass: 631.30
• IUPAC Name: 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid
• SMILES: CS(C)(C)C#CCCCCCCCCCCCCCSCCOP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C28H50N5O5PS2/c1-41(2,3)22-16-14-12-10-8-6-4-5-7-9-11-13-15-20-40-21-19-38-39(35,36)24-37-18-17-33-23-30-25-26(33)31-28(29)32-27(25)34/h23H,4-15,17-21,24H2,1-3H3,(H,35,36)(H3,29,31,32,34)
• InChIKey: ZQJNSPYSKOXTGQ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.85
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid?

The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid (CID 167219474) is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid.

What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid?

The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid is CS(C)(C)C#CCCCCCCCCCCCCCSCCOP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid?

The InChIKey is ZQJNSPYSKOXTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N5O5PS2/c1-41(2,3)22-16-14-12-10-8-6-4-5-7-9-11-13-15-20-40-21-19-38-39(35,36)24-37-18-17-33-23-30-25-26(33)31-28(29)32-27(25)34/h23H,4-15,17-21,24H2,1-3H3,(H,35,36)(H3,29,31,32,34).

What are the key properties of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid?

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid has a molecular weight of 631.85 g/mol, XLogP of 5.95, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid is sourced from PubChem (CID 167219474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).