methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid

C15H24N5O6P — CID 141190274

IUPACmethyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid
SMILESCC(C)CCONC(=O)c1ncnc2c1ncn2CCOCOP(C)(=O)O
InChIInChI=1S/C15H24N5O6P/c1-11(2)4-6-25-19-15(21)13-12-14(17-8-16-13)20(9-18-12)5-7-24-10-26-27(3,22)23/h8-9,11H,4-7,10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyFGSFNSSAVBYOKA-UHFFFAOYSA-N
MW401.36 g/mol
LogP1.34
Rot. Bonds11

About methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid

methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid (PubChem CID 141190274) has the molecular formula C15H24N5O6P and a molecular weight of 401.36 g/mol. Its IUPAC name is methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid.

Molecular Properties

Compound Namemethyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid
PubChem CID141190274
Molecular FormulaC15H24N5O6P
Molecular Weight401.36 g/mol
Exact Mass401.15
IUPAC Namemethyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid
SMILESCC(C)CCONC(=O)c1ncnc2c1ncn2CCOCOP(C)(=O)O
InChIInChI=1S/C15H24N5O6P/c1-11(2)4-6-25-19-15(21)13-12-14(17-8-16-13)20(9-18-12)5-7-24-10-26-27(3,22)23/h8-9,11H,4-7,10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyFGSFNSSAVBYOKA-UHFFFAOYSA-N
XLogP1.34
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 141050027
2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid
CID 25157574
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
2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10621184
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
[(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate
CID 163197521
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-(6-aminopurin-9-yl)ethoxymethyl-methylphosphinic acid
CID 157352579
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10716856
2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid
CID 44583132

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid?
The IUPAC name of methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid (CID 141190274) is methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid.
What is the SMILES notation for methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid?
The canonical SMILES for methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid is CC(C)CCONC(=O)c1ncnc2c1ncn2CCOCOP(C)(=O)O.
What is the InChIKey of methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid?
The InChIKey is FGSFNSSAVBYOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N5O6P/c1-11(2)4-6-25-19-15(21)13-12-14(17-8-16-13)20(9-18-12)5-7-24-10-26-27(3,22)23/h8-9,11H,4-7,10H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid?
methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid has a molecular weight of 401.36 g/mol, XLogP of 1.34, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid is sourced from PubChem (CID 141190274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).