[4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid

C20H19ClN5O5P — CID 135566702

IUPAC[4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid
SMILESCNc1nc2nc(-c3ccc(P(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1
InChIInChI=1S/C20H19ClN5O5P/c1-22-20-24-17-16(19(27)25-20)26(10-11-31-14-6-4-13(21)5-7-14)18(23-17)12-2-8-15(9-3-12)32(28,29)30/h2-9H,10-11H2,1H3,(H2,28,29,30)(H2,22,24,25,27)
InChIKeyMCYZBWKMUOPJOU-UHFFFAOYSA-N
MW475.83 g/mol
LogP2.36
Rot. Bonds7

About [4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid

[4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid (PubChem CID 135566702) has the molecular formula C20H19ClN5O5P and a molecular weight of 475.83 g/mol. Its IUPAC name is [4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid
PubChem CID135566702
Molecular FormulaC20H19ClN5O5P
Molecular Weight475.83 g/mol
Exact Mass475.08
IUPAC Name[4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid
SMILESCNc1nc2nc(-c3ccc(P(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1
InChIInChI=1S/C20H19ClN5O5P/c1-22-20-24-17-16(19(27)25-20)26(10-11-31-14-6-4-13(21)5-7-14)18(23-17)12-2-8-15(9-3-12)32(28,29)30/h2-9H,10-11H2,1H3,(H2,28,29,30)(H2,22,24,25,27)
InChIKeyMCYZBWKMUOPJOU-UHFFFAOYSA-N
XLogP2.36
TPSA142.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.83
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
{3-[2-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenoxy]-propyl}-phosphonic acid
CID 135467788
[4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]methylphosphonic acid
CID 136138730
((4-(7-(2-(4-Chlorophenoxy)ethyl)-2-(methylamino)-6-oxo-6,7-dihydro-3H-purin-8-yl)phenyl)difluoromethyl)phosphonic Acid
CID 136138737
N-[(4-chlorophenyl)methyl]-2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145980918
N-[(3-chlorophenyl)methyl]-2-[4-[2-(2,4-dioxo-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145986973
N-[(4-chlorophenyl)methyl]-2-[4-[2-(2,4-dioxo-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145993653
N-[(3-chlorophenyl)methyl]-2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145994002
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 981025
[4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]-ethoxyphosphinic acid
CID 136138725
4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]benzoic acid
CID 136138748
2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 142409028

Frequently Asked Questions

What is the IUPAC name of [4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid?
The IUPAC name of [4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid (CID 135566702) is [4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid?
The canonical SMILES for [4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid is CNc1nc2nc(-c3ccc(P(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1.
What is the InChIKey of [4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid?
The InChIKey is MCYZBWKMUOPJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN5O5P/c1-22-20-24-17-16(19(27)25-20)26(10-11-31-14-6-4-13(21)5-7-14)18(23-17)12-2-8-15(9-3-12)32(28,29)30/h2-9H,10-11H2,1H3,(H2,28,29,30)(H2,22,24,25,27).
What are the key properties of [4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid?
[4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid has a molecular weight of 475.83 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]phenyl]phosphonic acid is sourced from PubChem (CID 135566702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).