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2-amino-4-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate
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ChemBase ID:
131170
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Molecular Formular:
C15H22N6O5S
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Molecular Mass:
398.43738
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Monoisotopic Mass:
398.13723883
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SMILES and InChIs
SMILES:
C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n1cnc2c1ncnc2N)O)O
Canonical SMILES:
C[S+](CC1OC(C(C1O)O)n1cnc2c1ncnc2N)CCC(C(=O)[O-])N
InChI:
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)
InChIKey:
MEFKEPWMEQBLKI-UHFFFAOYSA-N
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Cite this record
CBID:131170 http://www.chembase.cn/molecule-131170.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-4-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate
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IUPAC Traditional name
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2-amino-4-({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate
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Synonyms
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SAM-(methyl-3H)
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S-(5′-Adenosyl)-L-methionine-(methyl-3H)
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CAS Number
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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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1.7050833
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H Acceptors
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10
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H Donor
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4
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LogD (pH = 5.5)
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-5.2821803
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LogD (pH = 7.4)
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-5.3258553
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Log P
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-5.3224516
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Molar Refractivity
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107.072 cm3
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Polarizability
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38.454018 Å3
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Polar Surface Area
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185.46 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
A3719
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Physical form Hydrochloric acid solution, pH 2-2.5, containing 10% ethanol |
PATENTS
PATENTS
PubChem Patent
Google Patent