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

C20H25FN5O6P — CID 136953851

IUPAC2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCCC(=O)COP(=O)(CCOCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1
InChIInChI=1S/C20H25FN5O6P/c1-2-16(27)12-32-33(29,31-11-14-4-3-5-15(21)10-14)9-8-30-7-6-26-13-23-17-18(26)24-20(22)25-19(17)28/h3-5,10,13H,2,6-9,11-12H2,1H3,(H3,22,24,25,28)
InChIKeyOVNBBJJPVPDCRU-UHFFFAOYSA-N
MW481.42 g/mol
LogP2.26
Rot. Bonds13

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

2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 136953851) has the molecular formula C20H25FN5O6P and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
PubChem CID136953851
Molecular FormulaC20H25FN5O6P
Molecular Weight481.42 g/mol
Exact Mass481.15
IUPAC Name2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCCC(=O)COP(=O)(CCOCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1
InChIInChI=1S/C20H25FN5O6P/c1-2-16(27)12-32-33(29,31-11-14-4-3-5-15(21)10-14)9-8-30-7-6-26-13-23-17-18(26)24-20(22)25-19(17)28/h3-5,10,13H,2,6-9,11-12H2,1H3,(H3,22,24,25,28)
InChIKeyOVNBBJJPVPDCRU-UHFFFAOYSA-N
XLogP2.26
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953855
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953877
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-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953845
2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 137014188
2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953866
2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 159692408
2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 159356235
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045952
2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953834
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxymethyl (4-fluorophenyl) carbonate
CID 145045864

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 136953851) is 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one is CCC(=O)COP(=O)(CCOCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.
What is the InChIKey of 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The InChIKey is OVNBBJJPVPDCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN5O6P/c1-2-16(27)12-32-33(29,31-11-14-4-3-5-15(21)10-14)9-8-30-7-6-26-13-23-17-18(26)24-20(22)25-19(17)28/h3-5,10,13H,2,6-9,11-12H2,1H3,(H3,22,24,25,28).
What are the key properties of 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 481.42 g/mol, XLogP of 2.26, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).