S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate

C22H29FN5O5PS — CID 145045857

IUPACS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1
InChIInChI=1S/C22H29FN5O5PS/c1-22(2,3)20(30)35-10-9-32-34(33-12-15-5-4-6-16(23)11-15)14-31-8-7-28-13-25-17-18(28)26-21(24)27-19(17)29/h4-6,11,13H,7-10,12,14H2,1-3H3,(H3,24,26,27,29)
InChIKeyHTOQBOPFJDFNBJ-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.67
Rot. Bonds12

About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 145045857) has the molecular formula C22H29FN5O5PS and a molecular weight of 525.54 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID145045857
Molecular FormulaC22H29FN5O5PS
Molecular Weight525.54 g/mol
Exact Mass525.16
IUPAC NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1
InChIInChI=1S/C22H29FN5O5PS/c1-22(2,3)20(30)35-10-9-32-34(33-12-15-5-4-6-16(23)11-15)14-31-8-7-28-13-25-17-18(28)26-21(24)27-19(17)29/h4-6,11,13H,7-10,12,14H2,1-3H3,(H3,24,26,27,29)
InChIKeyHTOQBOPFJDFNBJ-UHFFFAOYSA-N
XLogP3.67
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.67
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 4-methylbenzenecarbothioate
CID 145046111
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
CID 145045858
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxymethyl (4-fluorophenyl) carbonate
CID 145045864
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-fluorobenzoyl)sulfanylethoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
CID 145045913
2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal
CID 145046107
2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045839
2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046036
2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046134
2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045952
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-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046153
2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046158

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate (CID 145045857) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.
What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is HTOQBOPFJDFNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN5O5PS/c1-22(2,3)20(30)35-10-9-32-34(33-12-15-5-4-6-16(23)11-15)14-31-8-7-28-13-25-17-18(28)26-21(24)27-19(17)29/h4-6,11,13H,7-10,12,14H2,1-3H3,(H3,24,26,27,29).
What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 525.54 g/mol, XLogP of 3.67, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 145045857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).