[(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate

C12H22NO9S3- — CID 6122932

About [(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate

[(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate (PubChem CID 6122932) has the molecular formula C12H22NO9S3- and a molecular weight of 420.51 g/mol. Its IUPAC name is [(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate.

Molecular Properties

• Compound Name: [(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate
• PubChem CID: 6122932
• Molecular Formula: C12H22NO9S3-
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.05
• IUPAC Name: [(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate
• SMILES: CSCCCC/C(=N/OS(=O)(=O)[O-])SC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8-
• InChIKey: GKUMMDFLKGFCKH-JYRVWZFOSA-M
• XLogP: -1.16
• TPSA: 168.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate?

The IUPAC name of [(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate (CID 6122932) is [(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate.

What is the SMILES notation for [(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate?

The canonical SMILES for [(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate is CSCCCC/C(=N/OS(=O)(=O)[O-])SC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate?

The InChIKey is GKUMMDFLKGFCKH-JYRVWZFOSA-M. The full InChI is InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8-.

What are the key properties of [(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate?

[(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate has a molecular weight of 420.51 g/mol, XLogP of -1.16, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate is sourced from PubChem (CID 6122932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).