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Adenosine Related Compound 9

CAT: 1596-AR-A01462-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A01462-01Size:10 Units
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CAS Number
20859-00-1
Synonyms
(2R,3S,4R,5R) -2- (hydroxymethyl) -5- (6- ((3-methylbut-2-en-1-yl) amino) -2- (methylthio) -9H-purin-9-yl) tetrahydrofuran-3,4-diol;2-Methylthio-N-6-isopentenyladenosine;2-Methylthio-N (6) -isopentenyladenosine;2-methylthio-N (6) - (Delta (2) -isopentenyl) adenosine; N (6) - (delta (2) -Isopentenyl) -2-methylthioadenosine; N- (3-methylbut-2-en-1-yl) -2- (methylsulfanyl) adenosine;2-Methyl-thio-N-6-isopentyladenosine; Adenosine, N- (3-methyl-2-butenyl) -2- (methylthio) -
Molecular Formula
C16H23N5O4S
Molecular Weight
381.45
API Name
Adenosyl-L-Methionine

Chemical Information

2-methylthio-N6-isopentenyladenosine

2-methylthio-N(6)-(Delta(2)-isopentenyl)adenosine is a nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a 2-isopentenyl group. It is functionally related to an adenosine.

CAS Number20859-00-1
PubChem CID161337
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
Molecular FormulaC16H23N5O4S
Molecular Weight381.5
XLogP2
Topological Polar Surface Area151
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity509
SMILES
CC(=CCNC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
InChI
InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1
InChIKey
VZQXUWKZDSEQRR-SDBHATRESA-N
Chemical Structure
2D Structure
2D structure of 2-methylthio-N6-isopentenyladenosine
CAS: 20859-00-1
CID: 161337
Formula: C16H23N5O4S
MW: 381.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.5
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass381.14707541
Monoisotopic Mass381.14707541
Topological Polar Surface Area151 Ų
Heavy Atom Count26
Formal Charge0
Complexity509
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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