9-propan-2-ylpurine-8-sulfonic acid

C8H10N4O3S — CID 174675108

IUPAC9-propan-2-ylpurine-8-sulfonic acid
SMILESCC(C)n1c(S(=O)(=O)O)nc2cncnc21
InChIInChI=1S/C8H10N4O3S/c1-5(2)12-7-6(3-9-4-10-7)11-8(12)16(13,14)15/h3-5H,1-2H3,(H,13,14,15)
InChIKeyDKNWKEPGYSDNJZ-UHFFFAOYSA-N
MW242.26 g/mol
LogP0.65
Rot. Bonds2

About 9-propan-2-ylpurine-8-sulfonic acid

9-propan-2-ylpurine-8-sulfonic acid (PubChem CID 174675108) has the molecular formula C8H10N4O3S and a molecular weight of 242.26 g/mol. Its IUPAC name is 9-propan-2-ylpurine-8-sulfonic acid.

Molecular Properties

Compound Name9-propan-2-ylpurine-8-sulfonic acid
PubChem CID174675108
Molecular FormulaC8H10N4O3S
Molecular Weight242.26 g/mol
Exact Mass242.05
IUPAC Name9-propan-2-ylpurine-8-sulfonic acid
SMILESCC(C)n1c(S(=O)(=O)O)nc2cncnc21
InChIInChI=1S/C8H10N4O3S/c1-5(2)12-7-6(3-9-4-10-7)11-8(12)16(13,14)15/h3-5H,1-2H3,(H,13,14,15)
InChIKeyDKNWKEPGYSDNJZ-UHFFFAOYSA-N
XLogP0.65
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-propan-2-ylpurine-8-sulfonic acid?
The IUPAC name of 9-propan-2-ylpurine-8-sulfonic acid (CID 174675108) is 9-propan-2-ylpurine-8-sulfonic acid.
What is the SMILES notation for 9-propan-2-ylpurine-8-sulfonic acid?
The canonical SMILES for 9-propan-2-ylpurine-8-sulfonic acid is CC(C)n1c(S(=O)(=O)O)nc2cncnc21.
What is the InChIKey of 9-propan-2-ylpurine-8-sulfonic acid?
The InChIKey is DKNWKEPGYSDNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3S/c1-5(2)12-7-6(3-9-4-10-7)11-8(12)16(13,14)15/h3-5H,1-2H3,(H,13,14,15).
What are the key properties of 9-propan-2-ylpurine-8-sulfonic acid?
9-propan-2-ylpurine-8-sulfonic acid has a molecular weight of 242.26 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-ylpurine-8-sulfonic acid is sourced from PubChem (CID 174675108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).