9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine

C54H70ClFN15O14P3 — CID 161192825

IUPAC9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine
SMILESCOc1ccc(COP(C)(=O)COCCn2cnc3c(OC)nc(N)nc32)cc1Cl.COc1ccc(COP(C)(=O)COCCn2cnc3c(OC)nc(N)nc32)cc1F.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1ccc(C)cc1
InChIInChI=1S/C18H23ClN5O5P.C18H23FN5O5P.C18H24N5O4P/c2*1-26-14-5-4-12(8-13(14)19)9-29-30(3,25)11-28-7-6-24-10-21-15-16(24)22-18(20)23-17(15)27-2;1-13-4-6-14(7-5-13)10-27-28(3,24)12-26-9-8-23-11-20-15-16(23)21-18(19)22-17(15)25-2/h2*4-5,8,10H,6-7,9,11H2,1-3H3,(H2,20,22,23);4-7,11H,8-10,12H2,1-3H3,(H2,19,21,22)
InChIKeyUTYJDWYQBYPQDP-UHFFFAOYSA-N
MW1300.62 g/mol
LogP8.67
Rot. Bonds29

About 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine

9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine (PubChem CID 161192825) has the molecular formula C54H70ClFN15O14P3 and a molecular weight of 1300.62 g/mol. Its IUPAC name is 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine.

Molecular Properties

Compound Name9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine
PubChem CID161192825
Molecular FormulaC54H70ClFN15O14P3
Molecular Weight1300.62 g/mol
Exact Mass1299.41
IUPAC Name9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine
SMILESCOc1ccc(COP(C)(=O)COCCn2cnc3c(OC)nc(N)nc32)cc1Cl.COc1ccc(COP(C)(=O)COCCn2cnc3c(OC)nc(N)nc32)cc1F.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1ccc(C)cc1
InChIInChI=1S/C18H23ClN5O5P.C18H23FN5O5P.C18H24N5O4P/c2*1-26-14-5-4-12(8-13(14)19)9-29-30(3,25)11-28-7-6-24-10-21-15-16(24)22-18(20)23-17(15)27-2;1-13-4-6-14(7-5-13)10-27-28(3,24)12-26-9-8-23-11-20-15-16(23)21-18(19)22-17(15)25-2/h2*4-5,8,10H,6-7,9,11H2,1-3H3,(H2,20,22,23);4-7,11H,8-10,12H2,1-3H3,(H2,19,21,22)
InChIKeyUTYJDWYQBYPQDP-UHFFFAOYSA-N
XLogP8.67
TPSA361.60 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds29
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.62
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine with MolForge

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Related Compounds

9-[2-[[(3-Chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine
CID 118968019
2-(2-Amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid
CID 118975237
9-[2-[[(3-Chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine
CID 157147842
9-[2-[[(3-Chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine
CID 158139604
9-[2-[[(3-Chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine;9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-3,6-dihydropurin-2-amine
CID 159078450
9-[2-[[(3-Chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine
CID 159104981
2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 159464111
9-[2-[[(3-Chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine
CID 160307052
9-[2-[[(3-Chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine
CID 161913917
Octakis(2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methyl-oxophosphanium);(3-chloro-4-methoxyphenyl)methanol;(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;bis((3-fluorophenyl)methanol);(4-methylphenyl)methanol;bis(pyridin-3-ylmethanol);octahydrate
CID 164009290

Frequently Asked Questions

What is the IUPAC name of 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine?
The IUPAC name of 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine (CID 161192825) is 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine.
What is the SMILES notation for 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine?
The canonical SMILES for 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine is COc1ccc(COP(C)(=O)COCCn2cnc3c(OC)nc(N)nc32)cc1Cl.COc1ccc(COP(C)(=O)COCCn2cnc3c(OC)nc(N)nc32)cc1F.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1ccc(C)cc1.
What is the InChIKey of 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine?
The InChIKey is UTYJDWYQBYPQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN5O5P.C18H23FN5O5P.C18H24N5O4P/c2*1-26-14-5-4-12(8-13(14)19)9-29-30(3,25)11-28-7-6-24-10-21-15-16(24)22-18(20)23-17(15)27-2;1-13-4-6-14(7-5-13)10-27-28(3,24)12-26-9-8-23-11-20-15-16(23)21-18(19)22-17(15)25-2/h2*4-5,8,10H,6-7,9,11H2,1-3H3,(H2,20,22,23);4-7,11H,8-10,12H2,1-3H3,(H2,19,21,22).
What are the key properties of 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine?
9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine has a molecular weight of 1300.62 g/mol, XLogP of 8.67, 29 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxypurin-2-amine;6-methoxy-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]purin-2-amine is sourced from PubChem (CID 161192825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).