CID 65386

Idctp

Structural Information

Molecular Formula
C9H15IN3O13P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C9H15IN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKey
OOMLBPVHGFQCCL-RRKCRQDMSA-N
Compound name
[[(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1023
Patents

592.8862 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.89348 206.2
[M+Na]+ 615.87542 209.3
[M+NH4]+ 610.92002 206.3
[M+K]+ 631.84936 208.4
[M-H]- 591.87892 199.8
[M+Na-2H]- 613.86087 207.6
[M]+ 592.88565 204.1
[M]- 592.88675 204.1
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

patents stripe