Spectrum KO002721 for 5'-Deoxy-5'-Methylthioadenosine

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
WUUGFSXJNOTRMR-IOSLPCCCSA-N
C11H15N5O3S
297.08956034
OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC

Mass Spectral Metadata

NameValue
10 V
positive
KO002721
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID D067
297.08956
API3000, Applied Biosystems
LC-ESI-QQ
MS2
0.3974380116965129
0.10108230853084188
298
[M+H]+
327.2830201342 ppm
-0.09753033999999161 Da