CID 161337

20859-00-1

Structural Information

Molecular Formula
C16H23N5O4S
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
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

5703
Patents

381.14706 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15434 191.3
[M+Na]+ 404.13628 199.8
[M+NH4]+ 399.18088 194.7
[M+K]+ 420.11022 198.7
[M-H]- 380.13978 191.4
[M+Na-2H]- 402.12173 190.4
[M]+ 381.14651 192.4
[M]- 381.14761 192.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe