S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99

C27H32N4O11STc — CID 46866287

About S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99

S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99 (PubChem CID 46866287) has the molecular formula C27H32N4O11STc and a molecular weight of 719.54 g/mol. Its IUPAC name is S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99.

Molecular Properties

• Compound Name: S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99
• PubChem CID: 46866287
• Molecular Formula: C27H32N4O11STc
• Molecular Weight: 719.54 g/mol
• Exact Mass: 719.09
• IUPAC Name: S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99
• SMILES: O=C(CNC(=O)CSC(=O)c1ccccc1)NCC(=O)NCC(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.[99Tc]
• InChI: InChI=1S/C27H32N4O11S.Tc/c32-13-18-23(37)24(38)25(39)27(42-18)41-17-8-6-16(7-9-17)31-21(35)12-29-19(33)10-28-20(34)11-30-22(36)14-43-26(40)15-4-2-1-3-5-15;/h1-9,18,23-25,27,32,37-39H,10-14H2,(H,28,34)(H,29,33)(H,30,36)(H,31,35);/t18-,23-,24+,25-,27-;/m1./s1/i;1+1
• InChIKey: UHEMGMXXYWLMHO-QNSWUHGHSA-N
• XLogP: -2.28
• TPSA: 232.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.54
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99?

The IUPAC name of S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99 (CID 46866287) is S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99.

What is the SMILES notation for S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99?

The canonical SMILES for S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99 is O=C(CNC(=O)CSC(=O)c1ccccc1)NCC(=O)NCC(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.[99Tc].

What is the InChIKey of S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99?

The InChIKey is UHEMGMXXYWLMHO-QNSWUHGHSA-N. The full InChI is InChI=1S/C27H32N4O11S.Tc/c32-13-18-23(37)24(38)25(39)27(42-18)41-17-8-6-16(7-9-17)31-21(35)12-29-19(33)10-28-20(34)11-30-22(36)14-43-26(40)15-4-2-1-3-5-15;/h1-9,18,23-25,27,32,37-39H,10-14H2,(H,28,34)(H,29,33)(H,30,36)(H,31,35);/t18-,23-,24+,25-,27-;/m1./s1/i;1+1.

What are the key properties of S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99?

S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99 has a molecular weight of 719.54 g/mol, XLogP of -2.28, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99 is sourced from PubChem (CID 46866287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).