(2-aminopurin-9-yl) methanesulfonate

C6H7N5O3S — CID 174832428

IUPAC(2-aminopurin-9-yl) methanesulfonate
SMILESCS(=O)(=O)On1cnc2cnc(N)nc21
InChIInChI=1S/C6H7N5O3S/c1-15(12,13)14-11-3-9-4-2-8-6(7)10-5(4)11/h2-3H,1H3,(H2,7,8,10)
InChIKeyUYIUXYWXYDNFAV-UHFFFAOYSA-N
MW229.22 g/mol
LogP-1.20
Rot. Bonds2

About (2-aminopurin-9-yl) methanesulfonate

(2-aminopurin-9-yl) methanesulfonate (PubChem CID 174832428) has the molecular formula C6H7N5O3S and a molecular weight of 229.22 g/mol. Its IUPAC name is (2-aminopurin-9-yl) methanesulfonate.

Molecular Properties

Compound Name(2-aminopurin-9-yl) methanesulfonate
PubChem CID174832428
Molecular FormulaC6H7N5O3S
Molecular Weight229.22 g/mol
Exact Mass229.03
IUPAC Name(2-aminopurin-9-yl) methanesulfonate
SMILESCS(=O)(=O)On1cnc2cnc(N)nc21
InChIInChI=1S/C6H7N5O3S/c1-15(12,13)14-11-3-9-4-2-8-6(7)10-5(4)11/h2-3H,1H3,(H2,7,8,10)
InChIKeyUYIUXYWXYDNFAV-UHFFFAOYSA-N
XLogP-1.20
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2-aminopurin-9-yl) methanesulfonate 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-aminopurin-9-yl) methanesulfonate?
The IUPAC name of (2-aminopurin-9-yl) methanesulfonate (CID 174832428) is (2-aminopurin-9-yl) methanesulfonate.
What is the SMILES notation for (2-aminopurin-9-yl) methanesulfonate?
The canonical SMILES for (2-aminopurin-9-yl) methanesulfonate is CS(=O)(=O)On1cnc2cnc(N)nc21.
What is the InChIKey of (2-aminopurin-9-yl) methanesulfonate?
The InChIKey is UYIUXYWXYDNFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O3S/c1-15(12,13)14-11-3-9-4-2-8-6(7)10-5(4)11/h2-3H,1H3,(H2,7,8,10).
What are the key properties of (2-aminopurin-9-yl) methanesulfonate?
(2-aminopurin-9-yl) methanesulfonate has a molecular weight of 229.22 g/mol, XLogP of -1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminopurin-9-yl) methanesulfonate is sourced from PubChem (CID 174832428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).