CID 135446968

[[(2r,3r,4r,5r)-5-(2-amino-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

Molecular Formula
C12H19N4O14P3
SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C12H19N4O14P3/c1-26-8-7(17)6(4-27-32(22,23)30-33(24,25)29-31(19,20)21)28-11(8)16-3-2-5-9(16)14-12(13)15-10(5)18/h2-3,6-8,11,17H,4H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H3,13,14,15,18)/t6-,7-,8-,11-/m1/s1
InChIKey
NAYPOHCOUWEHOX-KCGFPETGSA-N
Compound name
[[(2R,3R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.01105 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.01833 200.6
[M+Na]+ 559.00027 205.8
[M-H]- 535.00377 197.3
[M+NH4]+ 554.04487 200.9
[M+K]+ 574.97421 203.1
[M+H-H2O]+ 519.00831 186.8
[M+HCOO]- 581.00925 203.6
[M+CH3COO]- 595.02490 235.9
[M+Na-2H]- 556.98572 196.7
[M]+ 536.01050 191.2
[M]- 536.01160 191.2
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.