CID 135446967

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

Structural Information

Molecular Formula
C11H17N4O14P3
SMILES
C1=CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C11H17N4O14P3/c12-11-13-8-4(9(18)14-11)1-2-15(8)10-7(17)6(16)5(27-10)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5-7,10,16-17H,3H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,13,14,18)/t5-,6-,7+,10-/m1/s1
InChIKey
NOXMCJDDSWCSIE-QGOVLLJGSA-N
Compound name
[[(2R,3S,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.9954 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.00268 197.1
[M+Na]+ 544.98462 202.1
[M-H]- 520.98812 193.6
[M+NH4]+ 540.02922 197.3
[M+K]+ 560.95856 200.2
[M+H-H2O]+ 504.99266 183.3
[M+HCOO]- 566.99360 200.1
[M+CH3COO]- 581.00925 231.8
[M+Na-2H]- 542.97007 193.2
[M]+ 521.99485 187.5
[M]- 521.99595 187.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.