CID 156311996

Oric-533

Structural Information

Molecular Formula
C20H29ClN9O9P
SMILES
C1CCC(C1)NC2=C3C=NN(C3=NC(=N2)Cl)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[C@](CO)(COCC5=NNN=N5)P(=O)(O)O)O)O
InChI
InChI=1S/C20H29ClN9O9P/c21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13/h5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t12-,14-,15-,18-,20+/m1/s1
InChIKey
WQAMOSWUARUEOH-GGBXQBQZSA-N
Compound name
[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

605.1514 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.15868 210.6
[M+Na]+ 628.14062 217.6
[M+NH4]+ 623.18522 213.1
[M+K]+ 644.11456 216.1
[M-H]- 604.14412 207.5
[M+Na-2H]- 626.12607 204.4
[M]+ 605.15085 211.1
[M]- 605.15195 211.1
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

patents stripe