1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid

C8H17N3O11S — CID 87918179

About 1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid

1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid (PubChem CID 87918179) has the molecular formula C8H17N3O11S and a molecular weight of 363.30 g/mol. Its IUPAC name is 1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid.

Molecular Properties

• Compound Name: 1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid
• PubChem CID: 87918179
• Molecular Formula: C8H17N3O11S
• Molecular Weight: 363.30 g/mol
• Exact Mass: 363.06
• IUPAC Name: 1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid
• SMILES: CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O.O=S(=O)(O)O
• InChI: InChI=1S/C8H15N3O7.H2O4S/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15;1-5(2,3)4/h3-7,12-15H,2H2,1H3,(H,9,16);(H2,1,2,3,4)/t3-,4-,5-,6-,7+;/m1./s1
• InChIKey: KPEWHJUFAHUPBG-XOOUXKSCSA-N
• XLogP: -3.54
• TPSA: 226.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.30
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid?

The IUPAC name of 1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid (CID 87918179) is 1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid.

What is the SMILES notation for 1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid?

The canonical SMILES for 1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid is CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O.O=S(=O)(O)O.

What is the InChIKey of 1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid?

The InChIKey is KPEWHJUFAHUPBG-XOOUXKSCSA-N. The full InChI is InChI=1S/C8H15N3O7.H2O4S/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15;1-5(2,3)4/h3-7,12-15H,2H2,1H3,(H,9,16);(H2,1,2,3,4)/t3-,4-,5-,6-,7+;/m1./s1.

What are the key properties of 1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid?

1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid has a molecular weight of 363.30 g/mol, XLogP of -3.54, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid is sourced from PubChem (CID 87918179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).