2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid

C15H21F3N5O6P — CID 25157574

IUPAC2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid
SMILESCC(C)COC(=O)Nc1ncnc2c1ncn2CCOCP(=O)(O)OCC(F)(F)F
InChIInChI=1S/C15H21F3N5O6P/c1-10(2)5-28-14(24)22-12-11-13(20-7-19-12)23(8-21-11)3-4-27-9-30(25,26)29-6-15(16,17)18/h7-8,10H,3-6,9H2,1-2H3,(H,25,26)(H,19,20,22,24)
InChIKeyXTRVFQNWPQUSQZ-UHFFFAOYSA-N
MW455.33 g/mol
LogP2.77
Rot. Bonds10

About 2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid

2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid (PubChem CID 25157574) has the molecular formula C15H21F3N5O6P and a molecular weight of 455.33 g/mol. Its IUPAC name is 2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid.

Molecular Properties

Compound Name2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid
PubChem CID25157574
Molecular FormulaC15H21F3N5O6P
Molecular Weight455.33 g/mol
Exact Mass455.12
IUPAC Name2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid
SMILESCC(C)COC(=O)Nc1ncnc2c1ncn2CCOCP(=O)(O)OCC(F)(F)F
InChIInChI=1S/C15H21F3N5O6P/c1-10(2)5-28-14(24)22-12-11-13(20-7-19-12)23(8-21-11)3-4-27-9-30(25,26)29-6-15(16,17)18/h7-8,10H,3-6,9H2,1-2H3,(H,25,26)(H,19,20,22,24)
InChIKeyXTRVFQNWPQUSQZ-UHFFFAOYSA-N
XLogP2.77
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10621184
2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10716856
[(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate
CID 163197521
[[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 97305124
9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate
CID 159310136
methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid
CID 141190274
2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane
CID 143387020
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
2-[6-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]purin-9-yl]ethoxymethylphosphonic acid
CID 59058228
2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid
CID 72503046
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide
CID 10934447

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid?
The IUPAC name of 2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid (CID 25157574) is 2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid.
What is the SMILES notation for 2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid?
The canonical SMILES for 2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid is CC(C)COC(=O)Nc1ncnc2c1ncn2CCOCP(=O)(O)OCC(F)(F)F.
What is the InChIKey of 2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid?
The InChIKey is XTRVFQNWPQUSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N5O6P/c1-10(2)5-28-14(24)22-12-11-13(20-7-19-12)23(8-21-11)3-4-27-9-30(25,26)29-6-15(16,17)18/h7-8,10H,3-6,9H2,1-2H3,(H,25,26)(H,19,20,22,24).
What are the key properties of 2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid?
2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid has a molecular weight of 455.33 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid is sourced from PubChem (CID 25157574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).