9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium

C26H24BrCl2N10OY- — CID 161232784

IUPAC9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium
SMILESCOc1nc2c(N)nc(Cl)nc2n1Cc1ccccc1.Nc1nc(Cl)nc2c1nc(Br)n2Cc1ccccc1.[CH3-].[Y]
InChIInChI=1S/C13H12ClN5O.C12H9BrClN5.CH3.Y/c1-20-13-16-9-10(15)17-12(14)18-11(9)19(13)7-8-5-3-2-4-6-8;13-11-16-8-9(15)17-12(14)18-10(8)19(11)6-7-4-2-1-3-5-7;;/h2-6H,7H2,1H3,(H2,15,17,18);1-5H,6H2,(H2,15,17,18);1H3;/q;;-1;
InChIKeyAGWRNIJOXJUFIR-UHFFFAOYSA-N
MW732.26 g/mol
LogP5.44
Rot. Bonds5

About 9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium

9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium (PubChem CID 161232784) has the molecular formula C26H24BrCl2N10OY- and a molecular weight of 732.26 g/mol. Its IUPAC name is 9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium.

Molecular Properties

Compound Name9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium
PubChem CID161232784
Molecular FormulaC26H24BrCl2N10OY-
Molecular Weight732.26 g/mol
Exact Mass729.98
IUPAC Name9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium
SMILESCOc1nc2c(N)nc(Cl)nc2n1Cc1ccccc1.Nc1nc(Cl)nc2c1nc(Br)n2Cc1ccccc1.[CH3-].[Y]
InChIInChI=1S/C13H12ClN5O.C12H9BrClN5.CH3.Y/c1-20-13-16-9-10(15)17-12(14)18-11(9)19(13)7-8-5-3-2-4-6-8;13-11-16-8-9(15)17-12(14)18-10(8)19(11)6-7-4-2-1-3-5-7;;/h2-6H,7H2,1H3,(H2,15,17,18);1-5H,6H2,(H2,15,17,18);1H3;/q;;-1;
InChIKeyAGWRNIJOXJUFIR-UHFFFAOYSA-N
XLogP5.44
TPSA148.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.26
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-8-bromo-2-methoxypurin-6-amine
CID 11099680
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine
CID 18332813
8-bromo-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)purin-6-amine
CID 142646788
3-benzyl-5-chlorotriazolo[4,5-d]pyrimidin-7-amine
CID 124908742
8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine
CID 18440482
6-amino-3-benzyl-2-methoxy-5-nitrosopyrimidin-4-one
CID 71458233
8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine
CID 22928913
methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate
CID 23079486
9-benzyl-8-(2-methoxyphenyl)purin-6-amine
CID 102480817
4-(9-benzyl-8-methoxypurin-6-yl)morpholine
CID 11508112
8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine
CID 86617440

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium?
The IUPAC name of 9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium (CID 161232784) is 9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium.
What is the SMILES notation for 9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium?
The canonical SMILES for 9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium is COc1nc2c(N)nc(Cl)nc2n1Cc1ccccc1.Nc1nc(Cl)nc2c1nc(Br)n2Cc1ccccc1.[CH3-].[Y].
What is the InChIKey of 9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium?
The InChIKey is AGWRNIJOXJUFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O.C12H9BrClN5.CH3.Y/c1-20-13-16-9-10(15)17-12(14)18-11(9)19(13)7-8-5-3-2-4-6-8;13-11-16-8-9(15)17-12(14)18-10(8)19(11)6-7-4-2-1-3-5-7;;/h2-6H,7H2,1H3,(H2,15,17,18);1-5H,6H2,(H2,15,17,18);1H3;/q;;-1;.
What are the key properties of 9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium?
9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium has a molecular weight of 732.26 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium is sourced from PubChem (CID 161232784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).