2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one

C19H26N5O4PS — CID 145046036

IUPAC2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
SMILESCSCCOP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1
InChIInChI=1S/C19H26N5O4PS/c1-14-3-5-15(6-4-14)11-28-29(27-9-10-30-2)13-26-8-7-24-12-21-16-17(24)22-19(20)23-18(16)25/h3-6,12H,7-11,13H2,1-2H3,(H3,20,22,23,25)
InChIKeyLKFAARYJRXCHQI-UHFFFAOYSA-N
MW451.49 g/mol
LogP2.89
Rot. Bonds12

About 2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 145046036) has the molecular formula C19H26N5O4PS and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
PubChem CID145046036
Molecular FormulaC19H26N5O4PS
Molecular Weight451.49 g/mol
Exact Mass451.14
IUPAC Name2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
SMILESCSCCOP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1
InChIInChI=1S/C19H26N5O4PS/c1-14-3-5-15(6-4-14)11-28-29(27-9-10-30-2)13-26-8-7-24-12-21-16-17(24)22-19(20)23-18(16)25/h3-6,12H,7-11,13H2,1-2H3,(H3,20,22,23,25)
InChIKeyLKFAARYJRXCHQI-UHFFFAOYSA-N
XLogP2.89
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal
CID 145046107
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 4-methylbenzenecarbothioate
CID 145046111
2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045952
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde
CID 145045994
2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953532
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
CID 145045857
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-fluorobenzoyl)sulfanylethoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
CID 145045913
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
CID 145045858
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046122
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046153
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 167044524
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 2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one (CID 145046036) is 2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one is CSCCOP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.
What is the InChIKey of 2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is LKFAARYJRXCHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N5O4PS/c1-14-3-5-15(6-4-14)11-28-29(27-9-10-30-2)13-26-8-7-24-12-21-16-17(24)22-19(20)23-18(16)25/h3-6,12H,7-11,13H2,1-2H3,(H3,20,22,23,25).
What are the key properties of 2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 451.49 g/mol, XLogP of 2.89, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 145046036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).