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120225-54-9 molecular structure
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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

ChemBase ID: 126483
Molecular Formular: C23H29N7O6
Molecular Mass: 499.51966
Monoisotopic Mass: 499.21793168
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

Cite this record

CBID:126483 http://www.chembase.cn/molecule-126483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
CGS 21680
CGS-21680
CAS Number
120225-54-9
PubChem SID
162220816
PubChem CID
3086599
CHEMBL
331372
Chemspider ID
2343185
IUPHAR ligand ID
424
Wikipedia Title
CGS-21680

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6317215  H Acceptors 11 
H Donor LogD (pH = 5.5) -0.9636467 
LogD (pH = 7.4) -2.3958979  Log P -0.9073399 
Molar Refractivity 129.9465 cm3 Polarizability 49.147076 Å3
Polar Surface Area 197.74 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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