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

C16H20ClN5O2 — CID 110174096

IUPAC(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride
SMILESCn1cnc2c1c(=O)n(C[NH2+]CCc1ccccc1)c(=O)n2C.[Cl-]
InChIInChI=1S/C16H19N5O2.ClH/c1-19-11-18-14-13(19)15(22)21(16(23)20(14)2)10-17-9-8-12-6-4-3-5-7-12;/h3-7,11,17H,8-10H2,1-2H3;1H
InChIKeyYYDBHVZHPNHFPH-UHFFFAOYSA-N
MW349.82 g/mol
LogP-3.80
Rot. Bonds5

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

(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride (PubChem CID 110174096) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is (3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride.

Molecular Properties

Compound Name(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride
PubChem CID110174096
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride
SMILESCn1cnc2c1c(=O)n(C[NH2+]CCc1ccccc1)c(=O)n2C.[Cl-]
InChIInChI=1S/C16H19N5O2.ClH/c1-19-11-18-14-13(19)15(22)21(16(23)20(14)2)10-17-9-8-12-6-4-3-5-7-12;/h3-7,11,17H,8-10H2,1-2H3;1H
InChIKeyYYDBHVZHPNHFPH-UHFFFAOYSA-N
XLogP-3.80
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 5-3.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 154174612
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939
N-(2-aminoethyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide;hydrochloride
CID 120886999
9-benzyl-1,7-dimethylpurine-6,8-dione
CID 163811964
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium
CID 4005230
3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione
CID 672194
1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione
CID 78826528
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione
CID 40512519
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide
CID 112763403

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride?
The IUPAC name of (3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride (CID 110174096) is (3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride.
What is the SMILES notation for (3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride?
The canonical SMILES for (3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride is Cn1cnc2c1c(=O)n(C[NH2+]CCc1ccccc1)c(=O)n2C.[Cl-].
What is the InChIKey of (3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride?
The InChIKey is YYDBHVZHPNHFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2.ClH/c1-19-11-18-14-13(19)15(22)21(16(23)20(14)2)10-17-9-8-12-6-4-3-5-7-12;/h3-7,11,17H,8-10H2,1-2H3;1H.
What are the key properties of (3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride?
(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride has a molecular weight of 349.82 g/mol, XLogP of -3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride is sourced from PubChem (CID 110174096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).