6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate

C5H9N3O8S2 — CID 174867946

IUPAC6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate
SMILESCc1cnc(=O)[nH]c1N.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C5H7N3O.H2O7S2/c1-3-2-7-5(9)8-4(3)6;1-8(2,3)7-9(4,5)6/h2H,1H3,(H3,6,7,8,9);(H,1,2,3)(H,4,5,6)
InChIKeyDKZMRFJKOXJXIK-UHFFFAOYSA-N
MW303.27 g/mol
LogP-1.73
Rot. Bonds2

About 6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate

6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate (PubChem CID 174867946) has the molecular formula C5H9N3O8S2 and a molecular weight of 303.27 g/mol. Its IUPAC name is 6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate.

Molecular Properties

Compound Name6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate
PubChem CID174867946
Molecular FormulaC5H9N3O8S2
Molecular Weight303.27 g/mol
Exact Mass302.98
IUPAC Name6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate
SMILESCc1cnc(=O)[nH]c1N.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C5H7N3O.H2O7S2/c1-3-2-7-5(9)8-4(3)6;1-8(2,3)7-9(4,5)6/h2H,1H3,(H3,6,7,8,9);(H,1,2,3)(H,4,5,6)
InChIKeyDKZMRFJKOXJXIK-UHFFFAOYSA-N
XLogP-1.73
TPSA189.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate?
The IUPAC name of 6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate (CID 174867946) is 6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate.
What is the SMILES notation for 6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate?
The canonical SMILES for 6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate is Cc1cnc(=O)[nH]c1N.O=S(=O)(O)OS(=O)(=O)O.
What is the InChIKey of 6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate?
The InChIKey is DKZMRFJKOXJXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O.H2O7S2/c1-3-2-7-5(9)8-4(3)6;1-8(2,3)7-9(4,5)6/h2H,1H3,(H3,6,7,8,9);(H,1,2,3)(H,4,5,6).
What are the key properties of 6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate?
6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate has a molecular weight of 303.27 g/mol, XLogP of -1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methyl-1H-pyrimidin-2-one;sulfo hydrogen sulfate is sourced from PubChem (CID 174867946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).