benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride

C18H24ClN5O3 — CID 44655607

IUPACbenzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride
SMILESCn1c(=O)c2c(ncn2CC[NH+](CCO)Cc2ccccc2)n(C)c1=O.[Cl-]
InChIInChI=1S/C18H23N5O3.ClH/c1-20-16-15(17(25)21(2)18(20)26)23(13-19-16)9-8-22(10-11-24)12-14-6-4-3-5-7-14;/h3-7,13,24H,8-12H2,1-2H3;1H
InChIKeyLVIOBPLGQXKIRL-UHFFFAOYSA-N
MW393.88 g/mol
LogP-4.48
Rot. Bonds7

About benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride

benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride (PubChem CID 44655607) has the molecular formula C18H24ClN5O3 and a molecular weight of 393.88 g/mol. Its IUPAC name is benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride.

Molecular Properties

Compound Namebenzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride
PubChem CID44655607
Molecular FormulaC18H24ClN5O3
Molecular Weight393.88 g/mol
Exact Mass393.16
IUPAC Namebenzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride
SMILESCn1c(=O)c2c(ncn2CC[NH+](CCO)Cc2ccccc2)n(C)c1=O.[Cl-]
InChIInChI=1S/C18H23N5O3.ClH/c1-20-16-15(17(25)21(2)18(20)26)23(13-19-16)9-8-22(10-11-24)12-14-6-4-3-5-7-14;/h3-7,13,24H,8-12H2,1-2H3;1H
InChIKeyLVIOBPLGQXKIRL-UHFFFAOYSA-N
XLogP-4.48
TPSA86.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 5-4.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 41221076
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290
benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
CID 110175962
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175748
1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione
CID 110176704
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 110174112
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride?
The IUPAC name of benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride (CID 44655607) is benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride.
What is the SMILES notation for benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride?
The canonical SMILES for benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride is Cn1c(=O)c2c(ncn2CC[NH+](CCO)Cc2ccccc2)n(C)c1=O.[Cl-].
What is the InChIKey of benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride?
The InChIKey is LVIOBPLGQXKIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3.ClH/c1-20-16-15(17(25)21(2)18(20)26)23(13-19-16)9-8-22(10-11-24)12-14-6-4-3-5-7-14;/h3-7,13,24H,8-12H2,1-2H3;1H.
What are the key properties of benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride?
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride has a molecular weight of 393.88 g/mol, XLogP of -4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride is sourced from PubChem (CID 44655607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).