CID 135538732

7-deaza-3'f-2', 3'-dideoxygtp

Structural Information

Molecular Formula
C11H16FN4O12P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F
InChI
InChI=1S/C11H16FN4O12P3/c12-6-3-8(16-2-1-5-9(16)14-11(13)15-10(5)17)26-7(6)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,6-8H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,13,14,15,17)/t6-,7+,8+/m0/s1
InChIKey
RCZVHKRWWHMFOW-XLPZGREQSA-N
Compound name
[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[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

507.99615 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.00343 197.7
[M+Na]+ 530.98537 203.5
[M-H]- 506.98887 194.2
[M+NH4]+ 526.02997 198.2
[M+K]+ 546.95931 200.3
[M+H-H2O]+ 490.99341 183.3
[M+HCOO]- 552.99435 200.9
[M+CH3COO]- 567.01000 230.4
[M+Na-2H]- 528.97082 193.2
[M]+ 507.99560 189.6
[M]- 507.99670 189.6
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.