2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one

C21H27FN5O7P — CID 136953877

IUPAC2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCCC(=O)COP(=O)(CCOCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C21H27FN5O7P/c1-3-15(28)12-34-35(30,33-11-14-4-5-17(31-2)16(22)10-14)9-8-32-7-6-27-13-24-18-19(27)25-21(23)26-20(18)29/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H3,23,25,26,29)
InChIKeyRPESSQYUVIKWSE-UHFFFAOYSA-N
MW511.45 g/mol
LogP2.27
Rot. Bonds14

About 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 136953877) has the molecular formula C21H27FN5O7P and a molecular weight of 511.45 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
PubChem CID136953877
Molecular FormulaC21H27FN5O7P
Molecular Weight511.45 g/mol
Exact Mass511.16
IUPAC Name2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCCC(=O)COP(=O)(CCOCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C21H27FN5O7P/c1-3-15(28)12-34-35(30,33-11-14-4-5-17(31-2)16(22)10-14)9-8-32-7-6-27-13-24-18-19(27)25-21(23)26-20(18)29/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H3,23,25,26,29)
InChIKeyRPESSQYUVIKWSE-UHFFFAOYSA-N
XLogP2.27
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953851
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
CID 137014446
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate
CID 137014012
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxyethyl] 4,4-dimethylpentanethioate
CID 136953907
2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953855
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046153
2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953845
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 167599761
2-amino-9-[2-[2-[(2-cyclohexyl-2-oxoethoxy)-[(3-fluorophenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953859
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953693
ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate
CID 145045901
2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137301243

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 136953877) is 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one is CCC(=O)COP(=O)(CCOCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(F)c1.
What is the InChIKey of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The InChIKey is RPESSQYUVIKWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN5O7P/c1-3-15(28)12-34-35(30,33-11-14-4-5-17(31-2)16(22)10-14)9-8-32-7-6-27-13-24-18-19(27)25-21(23)26-20(18)29/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H3,23,25,26,29).
What are the key properties of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 511.45 g/mol, XLogP of 2.27, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).