[(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate

C11H18NO10S2- — CID 157010148

About [(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate

[(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate (PubChem CID 157010148) has the molecular formula C11H18NO10S2- and a molecular weight of 388.40 g/mol. Its IUPAC name is [(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate.

Molecular Properties

• Compound Name: [(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate
• PubChem CID: 157010148
• Molecular Formula: C11H18NO10S2-
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.04
• IUPAC Name: [(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate
• SMILES: C=CC(O)C/C(=N\OS(=O)(=O)[O-])SC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/b12-7+
• InChIKey: MYHSVHWQEVDFQT-KPKJPENVSA-M
• XLogP: -2.75
• TPSA: 189.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.40
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate?

The IUPAC name of [(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate (CID 157010148) is [(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate.

What is the SMILES notation for [(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate?

The canonical SMILES for [(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate is C=CC(O)C/C(=N\OS(=O)(=O)[O-])SC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate?

The InChIKey is MYHSVHWQEVDFQT-KPKJPENVSA-M. The full InChI is InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/b12-7+.

What are the key properties of [(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate?

[(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate has a molecular weight of 388.40 g/mol, XLogP of -2.75, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate is sourced from PubChem (CID 157010148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).