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25521-31-7 molecular structure
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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl}oxy)oxane-2-carboxylic acid

ChemBase ID: 170438
Molecular Formular: C24H30N2O7
Molecular Mass: 458.5042
Monoisotopic Mass: 458.20530131
SMILES and InChIs

SMILES:
O1[C@H]([C@@H](O)[C@H]([C@@H]([C@@H]1C(=O)O)O)O)Oc1ccc2N(c3c(CCc2c1)cccc3)CCCNC
Canonical SMILES:
CNCCCN1c2ccc(cc2CCc2c1cccc2)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/t19-,20-,21+,22-,24+/m0/s1
InChIKey:
XJHAOJJEVSPMBA-QMDPOKHVSA-N

Cite this record

CBID:170438 http://www.chembase.cn/molecule-170438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl}oxy)oxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl}oxy)oxane-2-carboxylic acid
Synonyms
10,11-Dihydro-5-[3-(methylamino)propyl]-5H-dibenz[b,f]azepin-2-yl β-D-Glucopyranosiduronic Acid
2-Hydroxydemethylimipramine Glucuronide
2-Hydroxydesmethylimipramine Glucuronide
2-Hydroxy Desipramine β-D-Glucuronide
CAS Number
25521-31-7
PubChem SID
164226348
PubChem CID
71748973

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H936510 external link Add to cart
PubChem 71748973 external link
Data Source Data ID Price
TRC
H936510 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748973 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.997017  H Acceptors
H Donor LogD (pH = 5.5) -0.8284609 
LogD (pH = 7.4) -0.8282882  Log P -0.827733 
Molar Refractivity 119.3036 cm3 Polarizability 46.870148 Å3
Polar Surface Area 131.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>205°C (dec.) expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H936510 external link
A metabolite of Desipramine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gram, L.F., et al.: Clin. Pharmacol. Therap., 17, 555 (1975)
  • • Hackett, A.M., et al.: Xenobiotica, 14, 491 (1975)
  • • Chiba, M., et al.: Biochem. Pharmacol., 39, 367 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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