2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

C14H22N5O7P — CID 10363787

IUPAC2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(O)COCCOn1cnc2c(N)ncnc21
InChIInChI=1S/C14H22N5O7P/c1-14(2,3)13(20)24-8-26-27(21,22)9-23-4-5-25-19-7-18-10-11(15)16-6-17-12(10)19/h6-7H,4-5,8-9H2,1-3H3,(H,21,22)(H2,15,16,17)
InChIKeyXZTTVQLXQZPMOB-UHFFFAOYSA-N
MW403.33 g/mol
LogP0.56
Rot. Bonds9

About 2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 10363787) has the molecular formula C14H22N5O7P and a molecular weight of 403.33 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
PubChem CID10363787
Molecular FormulaC14H22N5O7P
Molecular Weight403.33 g/mol
Exact Mass403.13
IUPAC Name2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(O)COCCOn1cnc2c(N)ncnc21
InChIInChI=1S/C14H22N5O7P/c1-14(2,3)13(20)24-8-26-27(21,22)9-23-4-5-25-19-7-18-10-11(15)16-6-17-12(10)19/h6-7H,4-5,8-9H2,1-3H3,(H,21,22)(H2,15,16,17)
InChIKeyXZTTVQLXQZPMOB-UHFFFAOYSA-N
XLogP0.56
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.33
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[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
[1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid
CID 54445311
2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10716856
[4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate
CID 10054049
bis([2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate);decanedioic acid
CID 57381205
[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 10143058
[[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 90339170
[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid
CID 6474323
[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 91427047
2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10621184
[[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 173083075

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The IUPAC name of 2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 10363787) is 2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.
What is the SMILES notation for 2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The canonical SMILES for 2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CC(C)(C)C(=O)OCOP(=O)(O)COCCOn1cnc2c(N)ncnc21.
What is the InChIKey of 2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The InChIKey is XZTTVQLXQZPMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N5O7P/c1-14(2,3)13(20)24-8-26-27(21,22)9-23-4-5-25-19-7-18-10-11(15)16-6-17-12(10)19/h6-7H,4-5,8-9H2,1-3H3,(H,21,22)(H2,15,16,17).
What are the key properties of 2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 403.33 g/mol, XLogP of 0.56, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 10363787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).