CID 512724

5-(3-hydroxypropyl)tubercidin

Structural Information

Molecular Formula
C14H20N4O5
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)CCCO
InChI
InChI=1S/C14H20N4O5/c15-12-9-7(2-1-3-19)4-18(13(9)17-6-16-12)14-11(22)10(21)8(5-20)23-14/h4,6,8,10-11,14,19-22H,1-3,5H2,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
InChIKey
FBRPTVMGAUILTB-IDTAVKCVSA-N
Compound name
(2R,3R,4S,5R)-2-[4-amino-5-(3-hydroxypropyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.14337 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.15065 173.2
[M+Na]+ 347.13259 181.7
[M-H]- 323.13609 173.6
[M+NH4]+ 342.17719 184.0
[M+K]+ 363.10653 178.0
[M+H-H2O]+ 307.14063 166.1
[M+HCOO]- 369.14157 187.8
[M+CH3COO]- 383.15722 202.3
[M+Na-2H]- 345.11804 172.4
[M]+ 324.14282 174.2
[M]- 324.14392 174.2
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.