sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

C33H33N10NaO13S5 — CID 173341280

IUPACsodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
SMILESCC1=NC2=CN(CNS(=O)(=O)c3ccc(O)c(O)c3)NN2C(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCS(=O)(=O)c4ccc(O)c(O)c4)c4csc(N)n4)[C@H]3SC2)=C1.[H-].[Na+]
InChIInChI=1S/C33H32N10O13S5.Na.H/c1-15-6-25(43-24(36-15)9-41(40-43)13-35-61(54,55)18-3-5-21(45)23(47)8-18)57-10-16-11-58-31-27(30(49)42(31)28(16)32(50)51)38-29(48)26(19-12-59-33(34)37-19)39-56-14-60(52,53)17-2-4-20(44)22(46)7-17;;/h2-9,12,27,31,35,40,44-47H,10-11,13-14H2,1H3,(H2,34,37)(H,38,48)(H,50,51);;/q;+1;-1/t27-,31-;;/m1../s1
InChIKeySGHRKMHQLOMFLI-QJCVVZHISA-N
MW961.01 g/mol
LogP-2.62
Rot. Bonds15

About sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (PubChem CID 173341280) has the molecular formula C33H33N10NaO13S5 and a molecular weight of 961.01 g/mol. Its IUPAC name is sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
PubChem CID173341280
Molecular FormulaC33H33N10NaO13S5
Molecular Weight961.01 g/mol
Exact Mass960.07
IUPAC Namesodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
SMILESCC1=NC2=CN(CNS(=O)(=O)c3ccc(O)c(O)c3)NN2C(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCS(=O)(=O)c4ccc(O)c(O)c4)c4csc(N)n4)[C@H]3SC2)=C1.[H-].[Na+]
InChIInChI=1S/C33H32N10O13S5.Na.H/c1-15-6-25(43-24(36-15)9-41(40-43)13-35-61(54,55)18-3-5-21(45)23(47)8-18)57-10-16-11-58-31-27(30(49)42(31)28(16)32(50)51)38-29(48)26(19-12-59-33(34)37-19)39-56-14-60(52,53)17-2-4-20(44)22(46)7-17;;/h2-9,12,27,31,35,40,44-47H,10-11,13-14H2,1H3,(H2,34,37)(H,38,48)(H,50,51);;/q;+1;-1/t27-,31-;;/m1../s1
InChIKeySGHRKMHQLOMFLI-QJCVVZHISA-N
XLogP-2.62
TPSA339.31 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.01
LogP ≤ 5-2.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride with MolForge

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Related Compounds

(6R,7R)-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-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173341400
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88527370
CID 173341282
CID 173341282
(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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]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 86744942
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173341436
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88527635
(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-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(3,4-dihydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139682345
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88606091
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88623295
(6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67783696

Frequently Asked Questions

What is the IUPAC name of sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?
The IUPAC name of sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (CID 173341280) is sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.
What is the SMILES notation for sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?
The canonical SMILES for sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is CC1=NC2=CN(CNS(=O)(=O)c3ccc(O)c(O)c3)NN2C(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCS(=O)(=O)c4ccc(O)c(O)c4)c4csc(N)n4)[C@H]3SC2)=C1.[H-].[Na+].
What is the InChIKey of sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?
The InChIKey is SGHRKMHQLOMFLI-QJCVVZHISA-N. The full InChI is InChI=1S/C33H32N10O13S5.Na.H/c1-15-6-25(43-24(36-15)9-41(40-43)13-35-61(54,55)18-3-5-21(45)23(47)8-18)57-10-16-11-58-31-27(30(49)42(31)28(16)32(50)51)38-29(48)26(19-12-59-33(34)37-19)39-56-14-60(52,53)17-2-4-20(44)22(46)7-17;;/h2-9,12,27,31,35,40,44-47H,10-11,13-14H2,1H3,(H2,34,37)(H,38,48)(H,50,51);;/q;+1;-1/t27-,31-;;/m1../s1.
What are the key properties of sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?
sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride has a molecular weight of 961.01 g/mol, XLogP of -2.62, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is sourced from PubChem (CID 173341280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).