CID 3008129

89889-80-5

Structural Information

Molecular Formula
C17H17ClN4O5
SMILES
CC1=NN(C2=C1N=CN(C2=O)C3=CC=C(C=C3)Cl)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C17H17ClN4O5/c1-8-12-13(22(20-8)17-15(25)14(24)11(6-23)27-17)16(26)21(7-19-12)10-4-2-9(18)3-5-10/h2-5,7,11,14-15,17,23-25H,6H2,1H3/t11-,14-,15-,17-/m1/s1
InChIKey
CVJGNMLIYYNYJF-BNGXUDDSSA-N
Compound name
6-(4-chlorophenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

392.08875 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09603 189.1
[M+Na]+ 415.07797 201.4
[M-H]- 391.08147 194.0
[M+NH4]+ 410.12257 197.8
[M+K]+ 431.05191 195.7
[M+H-H2O]+ 375.08601 180.9
[M+HCOO]- 437.08695 199.0
[M+CH3COO]- 451.10260 198.9
[M+Na-2H]- 413.06342 186.8
[M]+ 392.08820 194.5
[M]- 392.08930 194.5
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.