2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride

C17H22ClN5O3 — CID 110174112

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
SMILESCn1c(=O)c2c(ncn2CC[NH2+]CC(O)c2ccccc2)n(C)c1=O.[Cl-]
InChIInChI=1S/C17H21N5O3.ClH/c1-20-15-14(16(24)21(2)17(20)25)22(11-19-15)9-8-18-10-13(23)12-6-4-3-5-7-12;/h3-7,11,13,18,23H,8-10H2,1-2H3;1H
InChIKeyAKZFTYHEAAPWQI-UHFFFAOYSA-N
MW379.85 g/mol
LogP-4.27
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride (PubChem CID 110174112) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
PubChem CID110174112
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
SMILESCn1c(=O)c2c(ncn2CC[NH2+]CC(O)c2ccccc2)n(C)c1=O.[Cl-]
InChIInChI=1S/C17H21N5O3.ClH/c1-20-15-14(16(24)21(2)17(20)25)22(11-19-15)9-8-18-10-13(23)12-6-4-3-5-7-12;/h3-7,11,13,18,23H,8-10H2,1-2H3;1H
InChIKeyAKZFTYHEAAPWQI-UHFFFAOYSA-N
XLogP-4.27
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 5-4.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide
CID 110176278
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride
CID 110176054
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium
CID 110180932
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
[3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride
CID 110180993
1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione
CID 110174469
1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride
CID 3066594
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 5395996

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride (CID 110174112) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride is Cn1c(=O)c2c(ncn2CC[NH2+]CC(O)c2ccccc2)n(C)c1=O.[Cl-].
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride?
The InChIKey is AKZFTYHEAAPWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3.ClH/c1-20-15-14(16(24)21(2)17(20)25)22(11-19-15)9-8-18-10-13(23)12-6-4-3-5-7-12;/h3-7,11,13,18,23H,8-10H2,1-2H3;1H.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride has a molecular weight of 379.85 g/mol, XLogP of -4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride is sourced from PubChem (CID 110174112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).