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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[5-(hydrazinecarbonyl)pentyl]pentanamide
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ChemBase ID:
132395
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Molecular Formular:
C16H29N5O3S
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Molecular Mass:
371.49816
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Monoisotopic Mass:
371.19911081
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SMILES and InChIs
SMILES:
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NN)NC(=O)N2
Canonical SMILES:
NNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C16H29N5O3S/c17-21-14(23)8-2-1-5-9-18-13(22)7-4-3-6-12-15-11(10-25-12)19-16(24)20-15/h11-12,15H,1-10,17H2,(H,18,22)(H,21,23)(H2,19,20,24)/t11-,12-,15-/m0/s1
InChIKey:
IJJWOSAXNHWBPR-HUBLWGQQSA-N
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Cite this record
CBID:132395 http://www.chembase.cn/molecule-132395.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[5-(hydrazinecarbonyl)pentyl]pentanamide
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IUPAC Traditional name
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5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[5-(hydrazinecarbonyl)pentyl]pentanamide
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Synonyms
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(+)-Biotin-ε-aminocaproyl hydrazide
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(+)-Biotin-X-hydrazide
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(+)-Biotinamidocaproyl hydrazide
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BACH
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N-(+)-Biotinyl-6-aminohexanoic hydrazide
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(+)-Biotinamidohexanoic acid hydrazide
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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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12.809094
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H Acceptors
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4
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H Donor
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5
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LogD (pH = 5.5)
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-0.47702172
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LogD (pH = 7.4)
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-0.47450045
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Log P
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-0.47446662
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Molar Refractivity
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97.8171 cm3
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Polarizability
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38.059837 Å3
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Polar Surface Area
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125.35 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
B3770
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Application Biotinylation reagent with aminocaproic spacer for aldehyde groups (e.g., periodate-oxidized sugars) and carboxylic acids. Typically used for coupling to glycoproteins through the carbohydrate by hydrazone bond formation. |
PATENTS
PATENTS
PubChem Patent
Google Patent