(6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate

C4H5N3O5S — CID 13125503

IUPAC(6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate
SMILESNc1[nH]c(=O)ncc1OS(=O)(=O)O
InChIInChI=1S/C4H5N3O5S/c5-3-2(12-13(9,10)11)1-6-4(8)7-3/h1H,(H,9,10,11)(H3,5,6,7,8)
InChIKeyCTEIHQQURIEKTB-UHFFFAOYSA-N
MW207.17 g/mol
LogP-1.47
Rot. Bonds2

About (6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate

(6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate (PubChem CID 13125503) has the molecular formula C4H5N3O5S and a molecular weight of 207.17 g/mol. Its IUPAC name is (6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate.

Molecular Properties

Compound Name(6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate
PubChem CID13125503
Molecular FormulaC4H5N3O5S
Molecular Weight207.17 g/mol
Exact Mass206.99
IUPAC Name(6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate
SMILESNc1[nH]c(=O)ncc1OS(=O)(=O)O
InChIInChI=1S/C4H5N3O5S/c5-3-2(12-13(9,10)11)1-6-4(8)7-3/h1H,(H,9,10,11)(H3,5,6,7,8)
InChIKeyCTEIHQQURIEKTB-UHFFFAOYSA-N
XLogP-1.47
TPSA135.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.17
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate?
The IUPAC name of (6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate (CID 13125503) is (6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate.
What is the SMILES notation for (6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate?
The canonical SMILES for (6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate is Nc1[nH]c(=O)ncc1OS(=O)(=O)O.
What is the InChIKey of (6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate?
The InChIKey is CTEIHQQURIEKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O5S/c5-3-2(12-13(9,10)11)1-6-4(8)7-3/h1H,(H,9,10,11)(H3,5,6,7,8).
What are the key properties of (6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate?
(6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate has a molecular weight of 207.17 g/mol, XLogP of -1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate is sourced from PubChem (CID 13125503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).