6-amino-9-benzylpurine-8-sulfonate

C12H10N5O3S- — CID 3633533

IUPAC6-amino-9-benzylpurine-8-sulfonate
SMILESNc1ncnc2c1nc(S(=O)(=O)[O-])n2Cc1ccccc1
InChIInChI=1S/C12H11N5O3S/c13-10-9-11(15-7-14-10)17(12(16-9)21(18,19)20)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15)(H,18,19,20)/p-1
InChIKeyYNXVAEIJYKGOBD-UHFFFAOYSA-M
MW304.31 g/mol
LogP0.36
Rot. Bonds3

About 6-amino-9-benzylpurine-8-sulfonate

6-amino-9-benzylpurine-8-sulfonate (PubChem CID 3633533) has the molecular formula C12H10N5O3S- and a molecular weight of 304.31 g/mol. Its IUPAC name is 6-amino-9-benzylpurine-8-sulfonate.

Molecular Properties

Compound Name6-amino-9-benzylpurine-8-sulfonate
PubChem CID3633533
Molecular FormulaC12H10N5O3S-
Molecular Weight304.31 g/mol
Exact Mass304.05
IUPAC Name6-amino-9-benzylpurine-8-sulfonate
SMILESNc1ncnc2c1nc(S(=O)(=O)[O-])n2Cc1ccccc1
InChIInChI=1S/C12H11N5O3S/c13-10-9-11(15-7-14-10)17(12(16-9)21(18,19)20)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15)(H,18,19,20)/p-1
InChIKeyYNXVAEIJYKGOBD-UHFFFAOYSA-M
XLogP0.36
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate
CID 3633535
N'-(6-amino-9-benzylpurin-8-yl)acetohydrazide
CID 91927535
9-benzyl-8-(4-methoxyphenyl)purin-6-amine
CID 102024707
9-benzyl-8-(2-methoxyphenyl)purin-6-amine
CID 102480817
(2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid
CID 97035789
9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine
CID 16664398
2-[6-amino-9-(2-phenylethyl)purin-8-yl]ethanol
CID 42637848
6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid
CID 2212444
[2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67902430
7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 59536508
3-benzylimidazo[4,5-b]pyridin-2-amine
CID 79289249
8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine
CID 158391278

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzylpurine-8-sulfonate?
The IUPAC name of 6-amino-9-benzylpurine-8-sulfonate (CID 3633533) is 6-amino-9-benzylpurine-8-sulfonate.
What is the SMILES notation for 6-amino-9-benzylpurine-8-sulfonate?
The canonical SMILES for 6-amino-9-benzylpurine-8-sulfonate is Nc1ncnc2c1nc(S(=O)(=O)[O-])n2Cc1ccccc1.
What is the InChIKey of 6-amino-9-benzylpurine-8-sulfonate?
The InChIKey is YNXVAEIJYKGOBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N5O3S/c13-10-9-11(15-7-14-10)17(12(16-9)21(18,19)20)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15)(H,18,19,20)/p-1.
What are the key properties of 6-amino-9-benzylpurine-8-sulfonate?
6-amino-9-benzylpurine-8-sulfonate has a molecular weight of 304.31 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzylpurine-8-sulfonate is sourced from PubChem (CID 3633533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).