(4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate

C4H11N5O6S — CID 139053084

IUPAC(4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate
SMILESNc1[nH+]c([NH3+])[nH]c(=O)c1N.O.O=S(=O)([O-])[O-]
InChIInChI=1S/C4H7N5O.H2O4S.H2O/c5-1-2(6)8-4(7)9-3(1)10;1-5(2,3)4;/h5H2,(H5,6,7,8,9,10);(H2,1,2,3,4);1H2
InChIKeyGISVYGLRTZIGTC-UHFFFAOYSA-N
MW257.23 g/mol
LogP-4.94
Rot. Bonds

About (4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate

(4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate (PubChem CID 139053084) has the molecular formula C4H11N5O6S and a molecular weight of 257.23 g/mol. Its IUPAC name is (4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate.

Molecular Properties

Compound Name(4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate
PubChem CID139053084
Molecular FormulaC4H11N5O6S
Molecular Weight257.23 g/mol
Exact Mass257.04
IUPAC Name(4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate
SMILESNc1[nH+]c([NH3+])[nH]c(=O)c1N.O.O=S(=O)([O-])[O-]
InChIInChI=1S/C4H7N5O.H2O4S.H2O/c5-1-2(6)8-4(7)9-3(1)10;1-5(2,3)4;/h5H2,(H5,6,7,8,9,10);(H2,1,2,3,4);1H2
InChIKeyGISVYGLRTZIGTC-UHFFFAOYSA-N
XLogP-4.94
TPSA238.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 5-4.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate?
The IUPAC name of (4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate (CID 139053084) is (4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate.
What is the SMILES notation for (4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate?
The canonical SMILES for (4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate is Nc1[nH+]c([NH3+])[nH]c(=O)c1N.O.O=S(=O)([O-])[O-].
What is the InChIKey of (4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate?
The InChIKey is GISVYGLRTZIGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N5O.H2O4S.H2O/c5-1-2(6)8-4(7)9-3(1)10;1-5(2,3)4;/h5H2,(H5,6,7,8,9,10);(H2,1,2,3,4);1H2.
What are the key properties of (4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate?
(4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate has a molecular weight of 257.23 g/mol, XLogP of -4.94, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diamino-6-oxo-1H-pyrimidin-3-ium-2-yl)azanium;sulfate;hydrate is sourced from PubChem (CID 139053084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).