CID 455897

Isodda-5'-triphosphate

Structural Information

Molecular Formula
C10H16N5O11P3
SMILES
C1[C@H](CO[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)6-1-7(23-2-6)3-24-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7-/m1/s1
InChIKey
JWGHBKKBCOBFMF-RNFRBKRXSA-N
Compound name
[[(2R,4R)-4-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

475.00592 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.01320 191.0
[M+Na]+ 497.99514 191.5
[M-H]- 473.99864 186.4
[M+NH4]+ 493.03974 192.7
[M+K]+ 513.96908 196.6
[M+H-H2O]+ 458.00318 177.2
[M+HCOO]- 520.00412 214.9
[M+CH3COO]- 534.01977 224.9
[M+Na-2H]- 495.98059 183.5
[M]+ 475.00537 192.7
[M]- 475.00647 192.7
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.