(6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C23H21F3N6O9S3 — CID 67783559

IUPAC(6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)n2nc(CS(=O)(=O)c3ccc(O)c(O)c3)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N6O7S3.C2HF3O2/c1-9-4-15(35-6-10-7-36-19-16(22)18(30)26(19)17(10)20(31)32)27-21(23-9)24-14(25-27)8-37(33,34)11-2-3-12(28)13(29)5-11;3-2(4,5)1(6)7/h2-5,16,19,28-29H,6-8,22H2,1H3,(H,31,32);(H,6,7)/t16-,19-;/m1./s1
InChIKeyWXKAHVSVXFUIOD-LJLRIERRSA-N
MW678.65 g/mol
LogP1.12
Rot. Bonds7

About (6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67783559) has the molecular formula C23H21F3N6O9S3 and a molecular weight of 678.65 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67783559
Molecular FormulaC23H21F3N6O9S3
Molecular Weight678.65 g/mol
Exact Mass678.05
IUPAC Name(6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)n2nc(CS(=O)(=O)c3ccc(O)c(O)c3)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N6O7S3.C2HF3O2/c1-9-4-15(35-6-10-7-36-19-16(22)18(30)26(19)17(10)20(31)32)27-21(23-9)24-14(25-27)8-37(33,34)11-2-3-12(28)13(29)5-11;3-2(4,5)1(6)7/h2-5,16,19,28-29H,6-8,22H2,1H3,(H,31,32);(H,6,7)/t16-,19-;/m1./s1
InChIKeyWXKAHVSVXFUIOD-LJLRIERRSA-N
XLogP1.12
TPSA238.61 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.65
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131719070
(6R,7R)-7-amino-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18636509
(6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70360142
CID 173341282
CID 173341282
2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 18643452
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173341429
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 86744941
(6R,7R)-7-amino-3-[(3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18646194
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 88521315
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57145134
[(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 67878727
(6R)-7-amino-3-[(5-methyl-2H-triazol-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587035

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67783559) is (6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)n2nc(CS(=O)(=O)c3ccc(O)c(O)c3)nc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of (6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WXKAHVSVXFUIOD-LJLRIERRSA-N. The full InChI is InChI=1S/C21H20N6O7S3.C2HF3O2/c1-9-4-15(35-6-10-7-36-19-16(22)18(30)26(19)17(10)20(31)32)27-21(23-9)24-14(25-27)8-37(33,34)11-2-3-12(28)13(29)5-11;3-2(4,5)1(6)7/h2-5,16,19,28-29H,6-8,22H2,1H3,(H,31,32);(H,6,7)/t16-,19-;/m1./s1.
What are the key properties of (6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 678.65 g/mol, XLogP of 1.12, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67783559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).