[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride

C18H24ClN5O5 — CID 110176054

IUPAC[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride
SMILESCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)[NH2+]CC(O)c1ccc(O)c(O)c1.[Cl-]
InChIInChI=1S/C18H23N5O5.ClH/c1-10(19-7-14(26)11-4-5-12(24)13(25)6-11)8-23-9-20-16-15(23)17(27)22(3)18(28)21(16)2;/h4-6,9-10,14,19,24-26H,7-8H2,1-3H3;1H
InChIKeyQFITVRFDXUWNAZ-UHFFFAOYSA-N
MW425.87 g/mol
LogP-4.47
Rot. Bonds6

About [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride

[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride (PubChem CID 110176054) has the molecular formula C18H24ClN5O5 and a molecular weight of 425.87 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride
PubChem CID110176054
Molecular FormulaC18H24ClN5O5
Molecular Weight425.87 g/mol
Exact Mass425.15
IUPAC Name[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride
SMILESCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)[NH2+]CC(O)c1ccc(O)c(O)c1.[Cl-]
InChIInChI=1S/C18H23N5O5.ClH/c1-10(19-7-14(26)11-4-5-12(24)13(25)6-11)8-23-9-20-16-15(23)17(27)22(3)18(28)21(16)2;/h4-6,9-10,14,19,24-26H,7-8H2,1-3H3;1H
InChIKeyQFITVRFDXUWNAZ-UHFFFAOYSA-N
XLogP-4.47
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 5-4.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 110181356
7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 3047123
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride
CID 110175153
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 110174112
7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate
CID 110175189
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
7-[(2R)-3-(3-chloroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 1084991
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride (CID 110176054) is [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride is CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)[NH2+]CC(O)c1ccc(O)c(O)c1.[Cl-].
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride?
The InChIKey is QFITVRFDXUWNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5.ClH/c1-10(19-7-14(26)11-4-5-12(24)13(25)6-11)8-23-9-20-16-15(23)17(27)22(3)18(28)21(16)2;/h4-6,9-10,14,19,24-26H,7-8H2,1-3H3;1H.
What are the key properties of [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride?
[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride has a molecular weight of 425.87 g/mol, XLogP of -4.47, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride is sourced from PubChem (CID 110176054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).