CID 90218097

8-oxo-datp

Structural Information

Molecular Formula
C10H16N5O13P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C10H16N5O13P3/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,5+,6+/m0/s1
InChIKey
KQEYPBIHTGDPHF-KVQBGUIXSA-N
Compound name
[[(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1
Patents

506.99576 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.00304 194.5
[M+Na]+ 529.98498 199.7
[M+NH4]+ 525.02958 195.7
[M+K]+ 545.95892 198.5
[M-H]- 505.98848 189.2
[M+Na-2H]- 527.97043 191.4
[M]+ 506.99521 193.4
[M]- 506.99631 193.4
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

patents stripe