[(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate

C12H22NO10S3- — CID 102158903

About [(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate

[(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate (PubChem CID 102158903) has the molecular formula C12H22NO10S3- and a molecular weight of 442.53 g/mol. Its IUPAC name is [(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate.

Molecular Properties

• Compound Name: [(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate
• PubChem CID: 102158903
• Molecular Formula: C12H22NO10S3-
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.08
• IUPAC Name: [(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate
• SMILES: [2H]C([2H])([2H])S(=O)C([2H])([2H])[13CH2]CC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1/i1D3,3+1,5D2
• InChIKey: GMMLNKINDDUDCF-HDRARRFLSA-M
• XLogP: -2.14
• TPSA: 186.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	4
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': 'Oxygen-nitrogen_single_bond', '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 [(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate?

The IUPAC name of [(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate (CID 102158903) is [(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate.

What is the SMILES notation for [(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate?

The canonical SMILES for [(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate is [2H]C([2H])([2H])S(=O)C([2H])([2H])[13CH2]CC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate?

The InChIKey is GMMLNKINDDUDCF-HDRARRFLSA-M. The full InChI is InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1/i1D3,3+1,5D2.

What are the key properties of [(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate?

[(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate has a molecular weight of 442.53 g/mol, XLogP of -2.14, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate is sourced from PubChem (CID 102158903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).