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

12
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 205.6
[M+Na]+ 628.14062 210.6
[M-H]- 604.14412 193.7
[M+NH4]+ 623.18522 203.9
[M+K]+ 644.11456 210.3
[M+H-H2O]+ 588.14866 187.5
[M+HCOO]- 650.14960 206.1
[M+CH3COO]- 664.16525 210.5
[M+Na-2H]- 626.12607 187.7
[M]+ 605.15085 202.6
[M]- 605.15195 202.6
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

patents stripe