2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid

C8H11N5O4S — CID 10061827

IUPAC2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid
SMILESCn1c(=O)[nH]c2ncnc(NCCS(=O)(=O)O)c21
InChIInChI=1S/C8H11N5O4S/c1-13-5-6(9-2-3-18(15,16)17)10-4-11-7(5)12-8(13)14/h4H,2-3H2,1H3,(H,15,16,17)(H2,9,10,11,12,14)
InChIKeyOTYWCUOKKIHICD-UHFFFAOYSA-N
MW273.27 g/mol
LogP-1.04
Rot. Bonds4

About 2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid

2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid (PubChem CID 10061827) has the molecular formula C8H11N5O4S and a molecular weight of 273.27 g/mol. Its IUPAC name is 2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid
PubChem CID10061827
Molecular FormulaC8H11N5O4S
Molecular Weight273.27 g/mol
Exact Mass273.05
IUPAC Name2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid
SMILESCn1c(=O)[nH]c2ncnc(NCCS(=O)(=O)O)c21
InChIInChI=1S/C8H11N5O4S/c1-13-5-6(9-2-3-18(15,16)17)10-4-11-7(5)12-8(13)14/h4H,2-3H2,1H3,(H,15,16,17)(H2,9,10,11,12,14)
InChIKeyOTYWCUOKKIHICD-UHFFFAOYSA-N
XLogP-1.04
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid (CID 10061827) is 2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid is Cn1c(=O)[nH]c2ncnc(NCCS(=O)(=O)O)c21.
What is the InChIKey of 2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid?
The InChIKey is OTYWCUOKKIHICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O4S/c1-13-5-6(9-2-3-18(15,16)17)10-4-11-7(5)12-8(13)14/h4H,2-3H2,1H3,(H,15,16,17)(H2,9,10,11,12,14).
What are the key properties of 2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid?
2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid has a molecular weight of 273.27 g/mol, XLogP of -1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid is sourced from PubChem (CID 10061827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).