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{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(icosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid hydrate
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ChemBase ID:
131843
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Molecular Formular:
C41H76N7O18P3S
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Molecular Mass:
1080.064523
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Monoisotopic Mass:
1079.41803952
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SMILES and InChIs
SMILES:
CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)O.O
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O.O
InChI:
InChI=1S/C41H74N7O17P3S.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48;/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56);1H2/t30-,34-,35-,36+,40-;/m1./s1
InChIKey:
PQQZSNYHTKAWAJ-XQPIKGRXSA-N
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Cite this record
CBID:131843 http://www.chembase.cn/molecule-131843.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(icosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid hydrate
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IUPAC Traditional name
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Synonyms
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Eicosanoyl coenzyme A
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Arachidoyl Coenzyme A hydrate
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MDL 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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0.8207477
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H Acceptors
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17
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H Donor
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9
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LogD (pH = 5.5)
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-2.269176
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LogD (pH = 7.4)
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-3.8854833
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Log P
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2.3334587
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Molar Refractivity
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255.0519 cm3
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Polarizability
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101.3458 Å3
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Polar Surface Area
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363.63 Å2
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Rotatable Bonds
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38
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent