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867300-67-2 molecular structure
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(2R,3R,4R,5S,6S)-6-[5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 176229
Molecular Formular: C22H23F2N3O9S
Molecular Mass: 543.4945264
Monoisotopic Mass: 543.11230677
SMILES and InChIs

SMILES:
O1[C@@H]([C@H](O)[C@@H]([C@H]([C@H]1C(=O)O)O)O)n1c2ccc(cc2nc1SCc1c(c(ccn1)OC)OC)OC(F)F
Canonical SMILES:
COc1c(nccc1OC)CSc1nc2c(n1[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O)ccc(c2)OC(F)F
InChI:
InChI=1S/C22H23F2N3O9S/c1-33-13-5-6-25-11(17(13)34-2)8-37-22-26-10-7-9(35-21(23)24)3-4-12(10)27(22)19-16(30)14(28)15(29)18(36-19)20(31)32/h3-7,14-16,18-19,21,28-30H,8H2,1-2H3,(H,31,32)/t14-,15-,16+,18-,19+/m1/s1
InChIKey:
DEFATFFTNRHGJX-VYDRJQSISA-N

Cite this record

CBID:176229 http://www.chembase.cn/molecule-176229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5S,6S)-6-[5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2R,3R,4R,5S,6S)-6-[5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1,3-benzodiazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl)]thio]-1-β-D-glucopyranosyl-1H-benzimidazole
Pantoprazole Sulfide-β-D-glucuronide
CAS Number
867300-67-2
PubChem SID
164232139
PubChem CID
71751463

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P190000 external link Add to cart
PubChem 71751463 external link
Data Source Data ID Price
TRC
P190000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751463 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9158666  H Acceptors 11 
H Donor LogD (pH = 5.5) -0.49948934 
LogD (pH = 7.4) -1.8056045  Log P -0.34081018 
Molar Refractivity 121.1065 cm3 Polarizability 48.95228 Å3
Polar Surface Area 165.62 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - P190000 external link
Pantoprazole Sulfide-β-D-glucuronide is a metabolite of Pantoprazole (P183000).

REFERENCES

REFERENCES

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  • • Abourashed, E., et al.: Curr. Med. Chem., 6, 359 (1999)
  • • Chatterjee, P., et al.: J. Nat. Prod., 62, 761 (1999)
  • • Jungnickel, P., et al.: Clin. Ther., 22, 1268 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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