2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid

C15H24N5O5PS — CID 10716856

IUPAC2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid
SMILESCC(C)(C)C(=O)SCCOP(=O)(O)COCCn1cnc2c(N)ncnc21
InChIInChI=1S/C15H24N5O5PS/c1-15(2,3)14(21)27-7-6-25-26(22,23)10-24-5-4-20-9-19-11-12(16)17-8-18-13(11)20/h8-9H,4-7,10H2,1-3H3,(H,22,23)(H2,16,17,18)
InChIKeyLTMYCCVKXJAQCZ-UHFFFAOYSA-N
MW417.43 g/mol
LogP1.89
Rot. Bonds9

About 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid

2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid (PubChem CID 10716856) has the molecular formula C15H24N5O5PS and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid
PubChem CID10716856
Molecular FormulaC15H24N5O5PS
Molecular Weight417.43 g/mol
Exact Mass417.12
IUPAC Name2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid
SMILESCC(C)(C)C(=O)SCCOP(=O)(O)COCCn1cnc2c(N)ncnc21
InChIInChI=1S/C15H24N5O5PS/c1-15(2,3)14(21)27-7-6-25-26(22,23)10-24-5-4-20-9-19-11-12(16)17-8-18-13(11)20/h8-9H,4-7,10H2,1-3H3,(H,22,23)(H2,16,17,18)
InChIKeyLTMYCCVKXJAQCZ-UHFFFAOYSA-N
XLogP1.89
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10621184
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-(6-aminopurin-9-yl)ethoxymethyl-methylphosphinic acid
CID 157352579
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
bis([2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate);decanedioic acid
CID 57381205
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 24905665
2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 10363787
9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 59288010
disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 54771818

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid?
The IUPAC name of 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid (CID 10716856) is 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid.
What is the SMILES notation for 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid?
The canonical SMILES for 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid is CC(C)(C)C(=O)SCCOP(=O)(O)COCCn1cnc2c(N)ncnc21.
What is the InChIKey of 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid?
The InChIKey is LTMYCCVKXJAQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N5O5PS/c1-15(2,3)14(21)27-7-6-25-26(22,23)10-24-5-4-20-9-19-11-12(16)17-8-18-13(11)20/h8-9H,4-7,10H2,1-3H3,(H,22,23)(H2,16,17,18).
What are the key properties of 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid?
2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid has a molecular weight of 417.43 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid is sourced from PubChem (CID 10716856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).