(2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide

C8H15N5O5S2 — CID 20572069

IUPAC(2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide
SMILESNc1cc(N2CCSCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C8H13N5O4S2.H2O/c9-6-5-7(12-1-3-18-4-2-12)11-8(10)13(6)17-19(14,15)16;/h5H,1-4H2,(H4,9,10,11,14,15,16);1H2
InChIKeyKAPMNIPMIYWLJH-UHFFFAOYSA-N
MW325.37 g/mol
LogP-1.86
Rot. Bonds3

About (2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide

(2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide (PubChem CID 20572069) has the molecular formula C8H15N5O5S2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide.

Molecular Properties

Compound Name(2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide
PubChem CID20572069
Molecular FormulaC8H15N5O5S2
Molecular Weight325.37 g/mol
Exact Mass325.05
IUPAC Name(2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide
SMILESNc1cc(N2CCSCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C8H13N5O4S2.H2O/c9-6-5-7(12-1-3-18-4-2-12)11-8(10)13(6)17-19(14,15)16;/h5H,1-4H2,(H4,9,10,11,14,15,16);1H2
InChIKeyKAPMNIPMIYWLJH-UHFFFAOYSA-N
XLogP-1.86
TPSA165.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide?
The IUPAC name of (2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide (CID 20572069) is (2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide.
What is the SMILES notation for (2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide?
The canonical SMILES for (2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide is Nc1cc(N2CCSCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-].
What is the InChIKey of (2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide?
The InChIKey is KAPMNIPMIYWLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O4S2.H2O/c9-6-5-7(12-1-3-18-4-2-12)11-8(10)13(6)17-19(14,15)16;/h5H,1-4H2,(H4,9,10,11,14,15,16);1H2.
What are the key properties of (2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide?
(2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide has a molecular weight of 325.37 g/mol, XLogP of -1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diamino-4-thiomorpholin-4-ylpyrimidin-1-ium-1-yl) hydrogen sulfate hydroxide is sourced from PubChem (CID 20572069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).