CID 9836890

5'-[(3-aminopropyl)-amino]-5'-deoxyadenosine

Structural Information

Molecular Formula
C13H21N7O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCCCN)O)O)N
InChI
InChI=1S/C13H21N7O3/c14-2-1-3-16-4-7-9(21)10(22)13(23-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,16,21-22H,1-4,14H2,(H2,15,17,18)/t7-,9-,10-,13-/m1/s1
InChIKey
MSHFOWYMHIZSJV-QYVSTXNMSA-N
Compound name
(2R,3S,4R,5R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

46
Patents

323.1706 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.17788 173.4
[M+Na]+ 346.15982 180.8
[M+NH4]+ 341.20442 176.9
[M+K]+ 362.13376 182.5
[M-H]- 322.16332 174.9
[M+Na-2H]- 344.14527 174.3
[M]+ 323.17005 174.1
[M]- 323.17115 174.1
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