[4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate

C26H28N5O9P — CID 10054049

IUPAC[4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COP(=O)(COCCOn2cnc3c(N)ncnc32)OCc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C26H28N5O9P/c1-18(32)39-22-7-3-20(4-8-22)13-37-41(34,38-14-21-5-9-23(10-6-21)40-19(2)33)17-35-11-12-36-31-16-30-24-25(27)28-15-29-26(24)31/h3-10,15-16H,11-14,17H2,1-2H3,(H2,27,28,29)
InChIKeyNPLPGSFVRSTYLG-UHFFFAOYSA-N
MW585.51 g/mol
LogP3.29
Rot. Bonds14

About [4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate

[4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate (PubChem CID 10054049) has the molecular formula C26H28N5O9P and a molecular weight of 585.51 g/mol. Its IUPAC name is [4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate
PubChem CID10054049
Molecular FormulaC26H28N5O9P
Molecular Weight585.51 g/mol
Exact Mass585.16
IUPAC Name[4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COP(=O)(COCCOn2cnc3c(N)ncnc32)OCc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C26H28N5O9P/c1-18(32)39-22-7-3-20(4-8-22)13-37-41(34,38-14-21-5-9-23(10-6-21)40-19(2)33)17-35-11-12-36-31-16-30-24-25(27)28-15-29-26(24)31/h3-10,15-16H,11-14,17H2,1-2H3,(H2,27,28,29)
InChIKeyNPLPGSFVRSTYLG-UHFFFAOYSA-N
XLogP3.29
TPSA176.21 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate with MolForge

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Related Compounds

9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 10363787
(6-aminopurin-9-yl) acetate
CID 57119110
[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
CID 24779748
[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine
CID 131719616
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 45265908
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-(6-aminopurin-9-yl)ethoxymethyl-methylphosphinic acid
CID 157352579
[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid
CID 6474323
[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
CID 19993507
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
(4-acetyloxyphenyl)methoxy-methylphosphinic acid
CID 14959132

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate?
The IUPAC name of [4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate (CID 10054049) is [4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate.
What is the SMILES notation for [4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate?
The canonical SMILES for [4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate is CC(=O)Oc1ccc(COP(=O)(COCCOn2cnc3c(N)ncnc32)OCc2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate?
The InChIKey is NPLPGSFVRSTYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N5O9P/c1-18(32)39-22-7-3-20(4-8-22)13-37-41(34,38-14-21-5-9-23(10-6-21)40-19(2)33)17-35-11-12-36-31-16-30-24-25(27)28-15-29-26(24)31/h3-10,15-16H,11-14,17H2,1-2H3,(H2,27,28,29).
What are the key properties of [4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate?
[4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate has a molecular weight of 585.51 g/mol, XLogP of 3.29, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate is sourced from PubChem (CID 10054049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).