4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate

C11H19N3O9S — CID 171320715

About 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate

4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate (PubChem CID 171320715) has the molecular formula C11H19N3O9S and a molecular weight of 369.35 g/mol. Its IUPAC name is 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate.

Molecular Properties

• Compound Name: 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate
• PubChem CID: 171320715
• Molecular Formula: C11H19N3O9S
• Molecular Weight: 369.35 g/mol
• Exact Mass: 369.08
• IUPAC Name: 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate
• SMILES: COS(=O)(=O)[O-].Cn1c(N)cc[n+](C2OC(CO)C(O)C2O)c1=O
• InChI: InChI=1S/C10H15N3O5.CH4O4S/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9;1-5-6(2,3)4/h2-3,5,7-9,11,14-16H,4H2,1H3;1H3,(H,2,3,4)
• InChIKey: MGSZKGKDQZQWAQ-UHFFFAOYSA-N
• XLogP: -4.04
• TPSA: 188.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.35
LogP ≤ 5	-4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate?

The IUPAC name of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate (CID 171320715) is 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate.

What is the SMILES notation for 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate?

The canonical SMILES for 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate is COS(=O)(=O)[O-].Cn1c(N)cc[n+](C2OC(CO)C(O)C2O)c1=O.

What is the InChIKey of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate?

The InChIKey is MGSZKGKDQZQWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5.CH4O4S/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9;1-5-6(2,3)4/h2-3,5,7-9,11,14-16H,4H2,1H3;1H3,(H,2,3,4).

What are the key properties of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate?

4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate has a molecular weight of 369.35 g/mol, XLogP of -4.04, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate is sourced from PubChem (CID 171320715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).