2-sulfanylidene-1H-pteridine-7-sulfonic acid

C6H4N4O3S2 — CID 71350518

IUPAC2-sulfanylidene-1H-pteridine-7-sulfonic acid
SMILESO=S(=O)(O)c1cnc2cnc(=S)[nH]c2n1
InChIInChI=1S/C6H4N4O3S2/c11-15(12,13)4-2-7-3-1-8-6(14)10-5(3)9-4/h1-2H,(H,11,12,13)(H,8,9,10,14)
InChIKeyGRCQJVAMWQSXNL-UHFFFAOYSA-N
MW244.26 g/mol
LogP0.33
Rot. Bonds1

About 2-sulfanylidene-1H-pteridine-7-sulfonic acid

2-sulfanylidene-1H-pteridine-7-sulfonic acid (PubChem CID 71350518) has the molecular formula C6H4N4O3S2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 2-sulfanylidene-1H-pteridine-7-sulfonic acid.

Molecular Properties

Compound Name2-sulfanylidene-1H-pteridine-7-sulfonic acid
PubChem CID71350518
Molecular FormulaC6H4N4O3S2
Molecular Weight244.26 g/mol
Exact Mass243.97
IUPAC Name2-sulfanylidene-1H-pteridine-7-sulfonic acid
SMILESO=S(=O)(O)c1cnc2cnc(=S)[nH]c2n1
InChIInChI=1S/C6H4N4O3S2/c11-15(12,13)4-2-7-3-1-8-6(14)10-5(3)9-4/h1-2H,(H,11,12,13)(H,8,9,10,14)
InChIKeyGRCQJVAMWQSXNL-UHFFFAOYSA-N
XLogP0.33
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1H-pteridine-7-sulfonic acid?
The IUPAC name of 2-sulfanylidene-1H-pteridine-7-sulfonic acid (CID 71350518) is 2-sulfanylidene-1H-pteridine-7-sulfonic acid.
What is the SMILES notation for 2-sulfanylidene-1H-pteridine-7-sulfonic acid?
The canonical SMILES for 2-sulfanylidene-1H-pteridine-7-sulfonic acid is O=S(=O)(O)c1cnc2cnc(=S)[nH]c2n1.
What is the InChIKey of 2-sulfanylidene-1H-pteridine-7-sulfonic acid?
The InChIKey is GRCQJVAMWQSXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O3S2/c11-15(12,13)4-2-7-3-1-8-6(14)10-5(3)9-4/h1-2H,(H,11,12,13)(H,8,9,10,14).
What are the key properties of 2-sulfanylidene-1H-pteridine-7-sulfonic acid?
2-sulfanylidene-1H-pteridine-7-sulfonic acid has a molecular weight of 244.26 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-pteridine-7-sulfonic acid is sourced from PubChem (CID 71350518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).