2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one

C23H23ClN5O5P — CID 145046158

IUPAC2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCOCP(OCC(=O)c2ccccc2)OCc2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C23H23ClN5O5P/c24-18-8-4-5-16(11-18)12-33-35(34-13-19(30)17-6-2-1-3-7-17)15-32-10-9-29-14-26-20-21(29)27-23(25)28-22(20)31/h1-8,11,14H,9-10,12-13,15H2,(H3,25,27,28,31)
InChIKeyIMMGSDYRFSQADX-UHFFFAOYSA-N
MW515.89 g/mol
LogP3.76
Rot. Bonds12

About 2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 145046158) has the molecular formula C23H23ClN5O5P and a molecular weight of 515.89 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one
PubChem CID145046158
Molecular FormulaC23H23ClN5O5P
Molecular Weight515.89 g/mol
Exact Mass515.11
IUPAC Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCOCP(OCC(=O)c2ccccc2)OCc2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C23H23ClN5O5P/c24-18-8-4-5-16(11-18)12-33-35(34-13-19(30)17-6-2-1-3-7-17)15-32-10-9-29-14-26-20-21(29)27-23(25)28-22(20)31/h1-8,11,14H,9-10,12-13,15H2,(H3,25,27,28,31)
InChIKeyIMMGSDYRFSQADX-UHFFFAOYSA-N
XLogP3.76
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.89
LogP ≤ 53.76
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'}

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Related Compounds

2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046038
2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045952
2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045812
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-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045957
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate
CID 136953727
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxymethyl (4-fluorophenyl) carbonate
CID 145045864
2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953845
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
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
CID 145045858
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-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 4-methylbenzenecarbothioate
CID 145046111

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one (CID 145046158) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCP(OCC(=O)c2ccccc2)OCc2cccc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is IMMGSDYRFSQADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN5O5P/c24-18-8-4-5-16(11-18)12-33-35(34-13-19(30)17-6-2-1-3-7-17)15-32-10-9-29-14-26-20-21(29)27-23(25)28-22(20)31/h1-8,11,14H,9-10,12-13,15H2,(H3,25,27,28,31).
What are the key properties of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 515.89 g/mol, XLogP of 3.76, 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-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 145046158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).