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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

C49H61ClFN16O14P3 — CID 159265910

IUPAC2-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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1Cl.COc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1F.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1
InChIInChI=1S/C17H21ClN5O5P.C17H21FN5O5P.C15H19N6O4P/c2*1-26-13-4-3-11(7-12(13)18)8-28-29(2,25)10-27-6-5-23-9-20-14-15(23)21-17(19)22-16(14)24;1-26(23,25-8-11-3-2-4-17-7-11)10-24-6-5-21-9-18-12-13(21)19-15(16)20-14(12)22/h2*3-4,7,9H,5-6,8,10H2,1-2H3,(H3,19,21,22,24);2-4,7,9H,5-6,8,10H2,1H3,(H3,16,19,20,22)
InChIKeyKXCCXVJJNQEUKM-UHFFFAOYSA-N
MW1245.50 g/mol
LogP5.61
Rot. Bonds26

About 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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 159265910) has the molecular formula C49H61ClFN16O14P3 and a molecular weight of 1245.50 g/mol. Its IUPAC name is 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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID159265910
Molecular FormulaC49H61ClFN16O14P3
Molecular Weight1245.50 g/mol
Exact Mass1244.34
IUPAC Name2-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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1Cl.COc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1F.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1
InChIInChI=1S/C17H21ClN5O5P.C17H21FN5O5P.C15H19N6O4P/c2*1-26-13-4-3-11(7-12(13)18)8-28-29(2,25)10-27-6-5-23-9-20-14-15(23)21-17(19)22-16(14)24;1-26(23,25-8-11-3-2-4-17-7-11)10-24-6-5-21-9-18-12-13(21)19-15(16)20-14(12)22/h2*3-4,7,9H,5-6,8,10H2,1-2H3,(H3,19,21,22,24);2-4,7,9H,5-6,8,10H2,1H3,(H3,16,19,20,22)
InChIKeyKXCCXVJJNQEUKM-UHFFFAOYSA-N
XLogP5.61
TPSA406.71 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001245.50
LogP ≤ 55.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 153488534
2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157224739
2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157637185
2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;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 157943175
2-amino-9-[2-[[(3-chlorophenyl)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-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 158435130
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
2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)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 160256544
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-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine;6-methoxy-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-3,6-dihydropurin-2-amine
CID 160378321
2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
CID 160969126
2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;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 161283680
2-amino-9-[2-[[(3-chlorophenyl)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-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 161818751
2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 162083394

Frequently Asked Questions

What is the IUPAC name of 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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 159265910) is 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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1Cl.COc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1F.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1.
What is the InChIKey of 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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is KXCCXVJJNQEUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN5O5P.C17H21FN5O5P.C15H19N6O4P/c2*1-26-13-4-3-11(7-12(13)18)8-28-29(2,25)10-27-6-5-23-9-20-14-15(23)21-17(19)22-16(14)24;1-26(23,25-8-11-3-2-4-17-7-11)10-24-6-5-21-9-18-12-13(21)19-15(16)20-14(12)22/h2*3-4,7,9H,5-6,8,10H2,1-2H3,(H3,19,21,22,24);2-4,7,9H,5-6,8,10H2,1H3,(H3,16,19,20,22).
What are the key properties of 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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 1245.50 g/mol, XLogP of 5.61, 26 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 159265910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).