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224583-35-1 molecular structure
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[(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexyl)oxy]phosphinic acid

ChemBase ID: 162095
Molecular Formular: C16H30N3O5PS
Molecular Mass: 407.465261
Monoisotopic Mass: 407.16437871
SMILES and InChIs

SMILES:
N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCCOP(=O)O
Canonical SMILES:
O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCCCCOP(=O)O
InChI:
InChI=1S/C16H30N3O5PS/c20-14(17-9-5-1-2-6-10-24-25(22)23)8-4-3-7-13-15-12(11-26-13)18-16(21)19-15/h12-13,15,25H,1-11H2,(H,17,20)(H,22,23)(H2,18,19,21)/t12-,13-,15-/m0/s1
InChIKey:
IBDXDOIUKIIOCD-YDHLFZDLSA-N

Cite this record

CBID:162095 http://www.chembase.cn/molecule-162095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexyl)oxy]phosphinic acid
IUPAC Traditional name
(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexyl)oxyphosphinic acid
Synonyms
6-N-Biotinylaminohexyl Hydrogenphosphonate
(3aS,4S,6aR)-Hexahydro-N-[6-[(hydroxyphosphinyl)oxy]hexyl]-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide
CAS Number
224583-35-1
PubChem SID
162256230
PubChem CID
15459623

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B394870 external link Add to cart
PubChem 15459623 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 15459623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2002375  H Acceptors
H Donor LogD (pH = 5.5) -2.2520475 
LogD (pH = 7.4) -2.2893038  Log P -0.026 
Molar Refractivity 100.5672 cm3 Polarizability 39.919212 Å3
Polar Surface Area 116.76 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Higson, A.P., et al.: Synthesis, 3, 407 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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