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

C14H22N5O5PS — CID 10621184

IUPAC2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid
SMILESCC(C)C(=O)SCCOP(=O)(O)COCCn1cnc2c(N)ncnc21
InChIInChI=1S/C14H22N5O5PS/c1-10(2)14(20)26-6-5-24-25(21,22)9-23-4-3-19-8-18-11-12(15)16-7-17-13(11)19/h7-8,10H,3-6,9H2,1-2H3,(H,21,22)(H2,15,16,17)
InChIKeyVOPTYCZGMILIAW-UHFFFAOYSA-N
MW403.40 g/mol
LogP1.50
Rot. Bonds10

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

2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid (PubChem CID 10621184) has the molecular formula C14H22N5O5PS and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid
PubChem CID10621184
Molecular FormulaC14H22N5O5PS
Molecular Weight403.40 g/mol
Exact Mass403.11
IUPAC Name2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid
SMILESCC(C)C(=O)SCCOP(=O)(O)COCCn1cnc2c(N)ncnc21
InChIInChI=1S/C14H22N5O5PS/c1-10(2)14(20)26-6-5-24-25(21,22)9-23-4-3-19-8-18-11-12(15)16-7-17-13(11)19/h7-8,10H,3-6,9H2,1-2H3,(H,21,22)(H2,15,16,17)
InChIKeyVOPTYCZGMILIAW-UHFFFAOYSA-N
XLogP1.50
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.50
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-methylpropanoylsulfanyl)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-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10716856
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-(6-aminopurin-9-yl)ethoxymethyl-methylphosphinic acid
CID 157352579
ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 24905665
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
CID 58115296
9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 59288010
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
CID 153308824
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-methylpropanoylsulfanyl)ethoxy]phosphinic acid?
The IUPAC name of 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid (CID 10621184) is 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid.
What is the SMILES notation for 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid?
The canonical SMILES for 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid is CC(C)C(=O)SCCOP(=O)(O)COCCn1cnc2c(N)ncnc21.
What is the InChIKey of 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid?
The InChIKey is VOPTYCZGMILIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N5O5PS/c1-10(2)14(20)26-6-5-24-25(21,22)9-23-4-3-19-8-18-11-12(15)16-7-17-13(11)19/h7-8,10H,3-6,9H2,1-2H3,(H,21,22)(H2,15,16,17).
What are the key properties of 2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid?
2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid has a molecular weight of 403.40 g/mol, XLogP of 1.50, 10 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-methylpropanoylsulfanyl)ethoxy]phosphinic acid is sourced from PubChem (CID 10621184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).