CID 453367

7-deaza-3'fatp

Structural Information

Molecular Formula
C11H16FN4O11P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F
InChI
InChI=1S/C11H16FN4O11P3/c12-7-3-9(16-2-1-6-10(13)14-5-15-11(6)16)25-8(7)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5,7-9H,3-4H2,(H,20,21)(H,22,23)(H2,13,14,15)(H2,17,18,19)/t7-,8+,9+/m0/s1
InChIKey
UJXIWLFWJMJWHV-DJLDLDEBSA-N
Compound name
[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.00125 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.00853 194.6
[M+Na]+ 514.99047 196.0
[M-H]- 490.99397 190.0
[M+NH4]+ 510.03507 197.3
[M+K]+ 530.96441 200.5
[M+H-H2O]+ 474.99851 180.7
[M+HCOO]- 536.99945 218.7
[M+CH3COO]- 551.01510 228.7
[M+Na-2H]- 512.97592 192.5
[M]+ 492.00070 196.1
[M]- 492.00180 196.1
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.