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380221-63-6 molecular structure
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6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide

ChemBase ID: 130076
Molecular Formular: C40H47N11O6
Molecular Mass: 777.87128
Monoisotopic Mass: 777.37107828
SMILES and InChIs

SMILES:
O=C(NC1CCN(c2ncccc2)CC1)NCCNC(=O)c1nc2c(ncn2[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)c(n1)NCC(c1ccccc1)c1ccccc1
Canonical SMILES:
CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2NCC(c1ccccc1)c1ccccc1)C(=O)NCCNC(=O)NC1CCN(CC1)c1ccccn1
InChI:
InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
InChIKey:
ZOTHAEBAWXWVID-HXEFRTELSA-N

Cite this record

CBID:130076 http://www.chembase.cn/molecule-130076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide
IUPAC Traditional name
6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]purine-2-carboxamide
Synonyms
UK-432,097
CAS Number
380221-63-6
PubChem SID
162224361
PubChem CID
9833519
Chemspider ID
8009243
Wikipedia Title
UK-432,097

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.329009  H Acceptors 12 
H Donor LogD (pH = 5.5) 1.1467061 
LogD (pH = 7.4) 2.0192332  Log P 2.0640757 
Molar Refractivity 212.6673 cm3 Polarizability 80.52949 Å3
Polar Surface Area 220.78 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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