3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate

C8H11N5O3S — CID 10956208

IUPAC3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate
SMILESNc1nc[n+](CCCS(=O)(=O)[O-])c2nc[nH]c12
InChIInChI=1S/C8H11N5O3S/c9-7-6-8(11-4-10-6)13(5-12-7)2-1-3-17(14,15)16/h4-5H,1-3H2,(H3,9,10,11,14,15,16)
InChIKeyVPLYMWCCZXZFQU-UHFFFAOYSA-N
MW257.27 g/mol
LogP-1.24
Rot. Bonds4

About 3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate

3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate (PubChem CID 10956208) has the molecular formula C8H11N5O3S and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate
PubChem CID10956208
Molecular FormulaC8H11N5O3S
Molecular Weight257.27 g/mol
Exact Mass257.06
IUPAC Name3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate
SMILESNc1nc[n+](CCCS(=O)(=O)[O-])c2nc[nH]c12
InChIInChI=1S/C8H11N5O3S/c9-7-6-8(11-4-10-6)13(5-12-7)2-1-3-17(14,15)16/h4-5H,1-3H2,(H3,9,10,11,14,15,16)
InChIKeyVPLYMWCCZXZFQU-UHFFFAOYSA-N
XLogP-1.24
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate?
The IUPAC name of 3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate (CID 10956208) is 3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate?
The canonical SMILES for 3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate is Nc1nc[n+](CCCS(=O)(=O)[O-])c2nc[nH]c12.
What is the InChIKey of 3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate?
The InChIKey is VPLYMWCCZXZFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O3S/c9-7-6-8(11-4-10-6)13(5-12-7)2-1-3-17(14,15)16/h4-5H,1-3H2,(H3,9,10,11,14,15,16).
What are the key properties of 3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate?
3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate has a molecular weight of 257.27 g/mol, XLogP of -1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate is sourced from PubChem (CID 10956208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).