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(2S,5S)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-{6-[(diphenylcarbamoyl)oxy]-2-(2-methylpropanamido)-9H-purin-9-yl}oxolan-3-yl benzoate
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ChemBase ID:
182514
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Molecular Formular:
C55H50N6O9
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Molecular Mass:
939.0203
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Monoisotopic Mass:
938.36392721
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SMILES and InChIs
SMILES:
n1(c2c(c(nc(n2)NC(=O)C(C)C)OC(=O)N(c2ccccc2)c2ccccc2)nc1)[C@H]1O[C@H](C(C1)OC(=O)c1ccccc1)COC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1
Canonical SMILES:
COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@@H]1O[C@@H](CC1OC(=O)c1ccccc1)n1cnc2c1nc(NC(=O)C(C)C)nc2OC(=O)N(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C55H50N6O9/c1-36(2)50(62)58-53-57-49-48(51(59-53)70-54(64)61(41-21-13-7-14-22-41)42-23-15-8-16-24-42)56-35-60(49)47-33-45(69-52(63)37-17-9-5-10-18-37)46(68-47)34-67-55(38-19-11-6-12-20-38,39-25-29-43(65-3)30-26-39)40-27-31-44(66-4)32-28-40/h5-32,35-36,45-47H,33-34H2,1-4H3,(H,57,58,59,62)/t45?,46-,47-/m0/s1
InChIKey:
XRTDKHUDRQAOMU-ZWEGDWOZSA-N
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Cite this record
CBID:182514 http://www.chembase.cn/molecule-182514.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,5S)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-{6-[(diphenylcarbamoyl)oxy]-2-(2-methylpropanamido)-9H-purin-9-yl}oxolan-3-yl benzoate
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IUPAC Traditional name
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(2S,5S)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-{6-[(diphenylcarbamoyl)oxy]-2-(2-methylpropanamido)purin-9-yl}oxolan-3-yl benzoate
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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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11.928279
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H Acceptors
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11
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H Donor
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1
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LogD (pH = 5.5)
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11.815641
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LogD (pH = 7.4)
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11.81563
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Log P
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11.815642
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Molar Refractivity
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262.7024 cm3
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Polarizability
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101.34197 Å3
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Polar Surface Area
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165.46 Å2
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Rotatable Bonds
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18
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent