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

4129
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 189.4
[M+Na]+ 404.13628 198.3
[M-H]- 380.13978 190.4
[M+NH4]+ 399.18088 198.5
[M+K]+ 420.11022 193.8
[M+H-H2O]+ 364.14432 182.8
[M+HCOO]- 426.14526 198.8
[M+CH3COO]- 440.16091 214.2
[M+Na-2H]- 402.12173 185.5
[M]+ 381.14651 194.1
[M]- 381.14761 194.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.