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3-{4-[2-({6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-2-yl}amino)ethyl]phenyl}propanoic acid hydrochloride
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ChemBase ID:
163884
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Molecular Formular:
C23H30ClN7O6
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Molecular Mass:
535.9806
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Monoisotopic Mass:
535.1946094
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SMILES and InChIs
SMILES:
Cl.n1c(nc2c(c1N)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)C(=O)NCC)O)O)NCCc1ccc(cc1)CCC(=O)O
Canonical SMILES:
CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NCCc1ccc(cc1)CCC(=O)O)nc2N.Cl
InChI:
InChI=1S/C23H29N7O6.ClH/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32;/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29);1H/t16-,17+,18-,22+;/m0./s1
InChIKey:
QPHVMNOEKKJYJO-MJWSIIAUSA-N
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Cite this record
CBID:163884 http://www.chembase.cn/molecule-163884.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{4-[2-({6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-2-yl}amino)ethyl]phenyl}propanoic acid hydrochloride
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IUPAC Traditional name
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3-{4-[2-({6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl}amino)ethyl]phenyl}propanoic acid hydrochloride
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Synonyms
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CGS 21680 Hydrochloride
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4-[2-[[6-Amino-9-(N-ethyl-β-D-ribofuranuronamidosyl)-9H-purin-2-yl]amino]ethyl]benzenepropanoic Acid Hydrochloride
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CGS 21680A
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CGS 21680 HCl
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CAS 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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4.680474
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H Acceptors
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11
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H Donor
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6
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LogD (pH = 5.5)
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-0.6309046
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LogD (pH = 7.4)
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-2.4086516
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Log P
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0.2498675
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Molar Refractivity
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129.9465 cm3
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Polarizability
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49.147076 Å3
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Polar Surface Area
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197.74 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Baggiolini, M., et al.: J. Clin. Invest., 84, 1045 (1989)
- • Kainoh, M., et al.: Biochem. Pharmacol., 39, 477 (1989)
- • Bouma, M., et al.: J. Immunol., 153, 4159 (1989)
- • Ollivier, V., et al.: J. Biol. Chem., 271, 20828 (1989)
- • Jordan, J., et al.: J. Pharmacol
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PATENTS
PATENTS
PubChem Patent
Google Patent