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

C50H63ClFN16O12P3 — CID 157147842

IUPAC9-[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
SMILESCOc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1cccc(Cl)c1.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1cccc(F)c1.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1cccnc1
InChIInChI=1S/C17H21ClN5O4P.C17H21FN5O4P.C16H21N6O4P/c2*1-25-16-14-15(21-17(19)22-16)23(10-20-14)6-7-26-11-28(2,24)27-9-12-4-3-5-13(18)8-12;1-24-15-13-14(20-16(17)21-15)22(10-19-13)6-7-25-11-27(2,23)26-9-12-4-3-5-18-8-12/h2*3-5,8,10H,6-7,9,11H2,1-2H3,(H2,19,21,22);3-5,8,10H,6-7,9,11H2,1-2H3,(H2,17,20,21)
InChIKeyAKXGXJGMOZQALO-UHFFFAOYSA-N
MW1227.53 g/mol
LogP7.74
Rot. Bonds27

About 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

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 (PubChem CID 157147842) has the molecular formula C50H63ClFN16O12P3 and a molecular weight of 1227.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID157147842
Molecular FormulaC50H63ClFN16O12P3
Molecular Weight1227.53 g/mol
Exact Mass1226.37
IUPAC Name9-[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
SMILESCOc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1cccc(Cl)c1.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1cccc(F)c1.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1cccnc1
InChIInChI=1S/C17H21ClN5O4P.C17H21FN5O4P.C16H21N6O4P/c2*1-25-16-14-15(21-17(19)22-16)23(10-20-14)6-7-26-11-28(2,24)27-9-12-4-3-5-13(18)8-12;1-24-15-13-14(20-16(17)21-15)22(10-19-13)6-7-25-11-27(2,23)26-9-12-4-3-5-18-8-12/h2*3-5,8,10H,6-7,9,11H2,1-2H3,(H2,19,21,22);3-5,8,10H,6-7,9,11H2,1-2H3,(H2,17,20,21)
InChIKeyAKXGXJGMOZQALO-UHFFFAOYSA-N
XLogP7.74
TPSA356.03 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.53
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(4-Chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine
CID 138522214
1-[(3-Chloro-5-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine
CID 138522295
1-[(3-Chloro-4-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine
CID 138522433
9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine
CID 176591440
N-[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-butan-2-yloxyphosphonamidic acid
CID 176591447
[4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid
CID 176591509
(1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176591535
[[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid
CID 176591592
9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine
CID 176591604
9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine
CID 176591610
1-[(3-Chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine
CID 138522216
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1cccc(Cl)c1.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1cccc(F)c1.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1cccnc1.
What is the InChIKey of 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?
The InChIKey is AKXGXJGMOZQALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN5O4P.C17H21FN5O4P.C16H21N6O4P/c2*1-25-16-14-15(21-17(19)22-16)23(10-20-14)6-7-26-11-28(2,24)27-9-12-4-3-5-13(18)8-12;1-24-15-13-14(20-16(17)21-15)22(10-19-13)6-7-25-11-27(2,23)26-9-12-4-3-5-18-8-12/h2*3-5,8,10H,6-7,9,11H2,1-2H3,(H2,19,21,22);3-5,8,10H,6-7,9,11H2,1-2H3,(H2,17,20,21).
What are the key properties of 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?
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 has a molecular weight of 1227.53 g/mol, XLogP of 7.74, 27 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157147842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).