[2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide

C8H13N5O5S — CID 20572182

IUPAC[2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESNc1cc(N2CC=CC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C8H11N5O4S.H2O/c9-6-5-7(12-3-1-2-4-12)11-8(10)13(6)17-18(14,15)16;/h1-2,5H,3-4H2,(H4,9,10,11,14,15,16);1H2
InChIKeySZWGIPTXMNCPAM-UHFFFAOYSA-N
MW291.29 g/mol
LogP-2.04
Rot. Bonds3

About [2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide

[2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide (PubChem CID 20572182) has the molecular formula C8H13N5O5S and a molecular weight of 291.29 g/mol. Its IUPAC name is [2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide.

Molecular Properties

Compound Name[2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide
PubChem CID20572182
Molecular FormulaC8H13N5O5S
Molecular Weight291.29 g/mol
Exact Mass291.06
IUPAC Name[2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESNc1cc(N2CC=CC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C8H11N5O4S.H2O/c9-6-5-7(12-3-1-2-4-12)11-8(10)13(6)17-18(14,15)16;/h1-2,5H,3-4H2,(H4,9,10,11,14,15,16);1H2
InChIKeySZWGIPTXMNCPAM-UHFFFAOYSA-N
XLogP-2.04
TPSA165.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-2.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide?
The IUPAC name of [2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide (CID 20572182) is [2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide.
What is the SMILES notation for [2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide?
The canonical SMILES for [2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide is Nc1cc(N2CC=CC2)nc(N)[n+]1OS(=O)(=O)O.[OH-].
What is the InChIKey of [2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide?
The InChIKey is SZWGIPTXMNCPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O4S.H2O/c9-6-5-7(12-3-1-2-4-12)11-8(10)13(6)17-18(14,15)16;/h1-2,5H,3-4H2,(H4,9,10,11,14,15,16);1H2.
What are the key properties of [2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide?
[2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide has a molecular weight of 291.29 g/mol, XLogP of -2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide is sourced from PubChem (CID 20572182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).