oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99

C8H12N3O6STc-3 — CID 76963456

IUPACoxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99
SMILESO=C([O-])CNC(=O)CNC(=O)CNC(=O)CS.[99Tc].[O-2]
InChIInChI=1S/C8H13N3O5S.O.Tc/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16;;/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16);;/q;-2;/p-1/i;;1+1
InChIKeyIJLMVQDZDAQSBQ-FCHARDOESA-M
MW377.17 g/mol
LogP-4.11
Rot. Bonds7

About oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99

oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99 (PubChem CID 76963456) has the molecular formula C8H12N3O6STc-3 and a molecular weight of 377.17 g/mol. Its IUPAC name is oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99.

Molecular Properties

Compound Nameoxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99
PubChem CID76963456
Molecular FormulaC8H12N3O6STc-3
Molecular Weight377.17 g/mol
Exact Mass376.95
IUPAC Nameoxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99
SMILESO=C([O-])CNC(=O)CNC(=O)CNC(=O)CS.[99Tc].[O-2]
InChIInChI=1S/C8H13N3O5S.O.Tc/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16;;/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16);;/q;-2;/p-1/i;;1+1
InChIKeyIJLMVQDZDAQSBQ-FCHARDOESA-M
XLogP-4.11
TPSA155.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 5-4.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 139198513
[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]carbamic acid
CID 118982081
azanium 2-[(2-aminoacetyl)amino]acetate
CID 172849097
2-sulfanyl-N-[[(2-sulfanylacetyl)amino]methyl]acetamide
CID 22942530
(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate
CID 6992508
2-[[2-(methylazaniumyl)acetyl]amino]acetate
CID 7021858
zinc bis(2-(butanoylamino)acetate)
CID 157281731
bis(2-aminoacetic acid);2-[(2-sulfanylacetyl)amino]acetic acid
CID 22493014
tetrasodium bis(2-(carboxylatomethylamino)acetate)
CID 141397482
diazanium;2-(carboxylatomethylamino)acetate
CID 18769481
sodium 2-(carboxyamino)acetate
CID 58758121
azanium 2-sulfanylacetate
CID 21534

Frequently Asked Questions

What is the IUPAC name of oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99?
The IUPAC name of oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99 (CID 76963456) is oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99.
What is the SMILES notation for oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99?
The canonical SMILES for oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99 is O=C([O-])CNC(=O)CNC(=O)CNC(=O)CS.[99Tc].[O-2].
What is the InChIKey of oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99?
The InChIKey is IJLMVQDZDAQSBQ-FCHARDOESA-M. The full InChI is InChI=1S/C8H13N3O5S.O.Tc/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16;;/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16);;/q;-2;/p-1/i;;1+1.
What are the key properties of oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99?
oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99 has a molecular weight of 377.17 g/mol, XLogP of -4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99 is sourced from PubChem (CID 76963456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).