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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
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ChemBase ID:
126483
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Molecular Formular:
C23H29N7O6
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Molecular Mass:
499.51966
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Monoisotopic Mass:
499.21793168
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SMILES and InChIs
SMILES:
O=C(O)CCc1ccc(cc1)CCNc1nc(c2ncn(c2n1)[C@@H]1O[C@H](C(=O)NCC)[C@@H](O)[C@H]1O)N
Canonical SMILES:
CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NCCc1ccc(cc1)CCC(=O)O)nc2N
InChI:
InChI=1S/C23H29N7O6/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)/t16-,17+,18-,22+/m0/s1
InChIKey:
PAOANWZGLPPROA-RQXXJAGISA-N
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Cite this record
CBID:126483 http://www.chembase.cn/molecule-126483.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
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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
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Synonyms
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CAS Number
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PubChem SID
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CHEMBL
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Chemspider ID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.6317215
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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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-0.9636467
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LogD (pH = 7.4)
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-2.3958979
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Log P
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-0.9073399
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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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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent