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2,5-dioxo-1-[(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanoyl)oxy]pyrrolidine-3-sulfonic acid sodium
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ChemBase ID:
134185
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Molecular Formular:
C14H19N3NaO8S2
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Molecular Mass:
444.43573
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Monoisotopic Mass:
444.05112586
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SMILES and InChIs
SMILES:
C1C(C(=O)N(C1=O)OC(=O)CCCCC1C2C(CS1)NC(=O)N2)S(=O)(=O)O.[Na]
Canonical SMILES:
O=C(ON1C(=O)CC(C1=O)S(=O)(=O)O)CCCCC1SCC2C1NC(=O)N2.[Na]
InChI:
InChI=1S/C14H19N3O8S2.Na/c18-10-5-9(27(22,23)24)13(20)17(10)25-11(19)4-2-1-3-8-12-7(6-26-8)15-14(21)16-12;/h7-9,12H,1-6H2,(H2,15,16,21)(H,22,23,24);
InChIKey:
WEECOOCIRDDPES-UHFFFAOYSA-N
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Cite this record
CBID:134185 http://www.chembase.cn/molecule-134185.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,5-dioxo-1-[(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanoyl)oxy]pyrrolidine-3-sulfonic acid sodium
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IUPAC Traditional name
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2,5-dioxo-1-[(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanoyl)oxy]pyrrolidine-3-sulfonic acid sodium
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Synonyms
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Sulfosuccinimidyl biotin
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Biotin 3-sulfo-N-hydroxysuccinimide ester sodium salt
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-1.254043
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-3.387766
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LogD (pH = 7.4)
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-3.387981
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Log P
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-2.3702526
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Molar Refractivity
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90.5845 cm3
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Polarizability
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36.84649 Å3
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Polar Surface Area
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159.18 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
B5161
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Application Water soluble biotinylation reagent. Typically coupled to primary amine in the pH range 6.5-8.5. |
PATENTS
PATENTS
PubChem Patent
Google Patent