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54063-54-6 molecular structure
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7-(3-{[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 177403
Molecular Formular: C18H23N5O5
Molecular Mass: 389.40572
Monoisotopic Mass: 389.16991886
SMILES and InChIs

SMILES:
c1(=O)n(c(=O)c2c(n1C)ncn2CCCNCC(c1cc(cc(c1)O)O)O)C
Canonical SMILES:
Oc1cc(O)cc(c1)C(CNCCCn1cnc2c1c(=O)n(C)c(=O)n2C)O
InChI:
InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3
InChIKey:
WVLAAKXASPCBGT-UHFFFAOYSA-N

Cite this record

CBID:177403 http://www.chembase.cn/molecule-177403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(3-{[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
reproterol
Synonyms
7-[3-[[2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
D 1959
Reproterol
CAS Number
54063-54-6
PubChem SID
164233313
PubChem CID
25654

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC R144650 external link Add to cart
PubChem 25654 external link
Data Source Data ID Price
TRC
R144650 external link Add to cart Please log in.
Data Source Data ID
PubChem 25654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.839623  H Acceptors
H Donor LogD (pH = 5.5) -3.5158691 
LogD (pH = 7.4) -2.3381739  Log P -1.1858073 
Molar Refractivity 101.9579 cm3 Polarizability 38.167267 Å3
Polar Surface Area 131.16 Å2 Rotatable Bonds
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

TRC TRC
Toronto Research Chemicals - R144650 external link
Reproterol is an β2 adrenoceptor agonist for treating asthma. Reproterol is used as an bronchodilator.

REFERENCES

REFERENCES

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  • • Sohda, T., et al.: Chem. Pharm. Bull., 30, 3580 (1982)
  • • Argenti, D., et al.: J. Clin. Pharmacol., 51, 400 (1982)
  • • Pearce, R., et al.: Drug Metab. Dispos., 34, 1035 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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