CID 135566401

8-oxo-dgdp(3-)

Structural Information

Molecular Formula
C10H15N5O11P2
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1
InChIKey
LJMLTZSNWOCYNQ-VPENINKCSA-N
Compound name
[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

8
Patents

443.02432 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.03160 187.9
[M+Na]+ 466.01354 192.6
[M+NH4]+ 461.05814 189.0
[M+K]+ 481.98748 191.7
[M-H]- 442.01704 182.2
[M+Na-2H]- 463.99899 187.2
[M]+ 443.02377 186.5
[M]- 443.02487 186.5
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