CID 453368

7-deaza-3'f-5-cl-purinetp

Structural Information

Molecular Formula
C11H14ClFN3O11P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC3=C2N=CN=C3Cl)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F
InChI
InChI=1S/C11H14ClFN3O11P3/c12-10-6-1-2-16(11(6)15-5-14-10)9-3-7(13)8(25-9)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)(H2,17,18,19)/t7-,8+,9+/m0/s1
InChIKey
MFMYBMRZVQKYML-DJLDLDEBSA-N
Compound name
[[(2R,3S,5R)-5-(4-chloropyrrolo[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

0
References

0
Patents

510.9514 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.95868 192.8
[M+Na]+ 533.94062 196.7
[M-H]- 509.94412 189.6
[M+NH4]+ 528.98522 196.9
[M+K]+ 549.91456 199.8
[M+H-H2O]+ 493.94866 180.1
[M+HCOO]- 555.94960 212.7
[M+CH3COO]- 569.96525 226.7
[M+Na-2H]- 531.92607 196.0
[M]+ 510.95085 198.5
[M]- 510.95195 198.5
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.