CID 3008136

89889-87-2

Structural Information

Molecular Formula
C19H22N4O6
SMILES
CC1=NN(C2=C1N=CN(C2=O)CC3=CC=C(C=C3)OC)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C19H22N4O6/c1-10-14-15(23(21-10)19-17(26)16(25)13(8-24)29-19)18(27)22(9-20-14)7-11-3-5-12(28-2)6-4-11/h3-6,9,13,16-17,19,24-26H,7-8H2,1-2H3/t13-,16-,17-,19-/m1/s1
InChIKey
OZSCSWVXVFLAPZ-VVHMCBODSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[4,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

402.15393 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.16121 193.6
[M+Na]+ 425.14315 204.0
[M-H]- 401.14665 198.4
[M+NH4]+ 420.18775 200.9
[M+K]+ 441.11709 199.8
[M+H-H2O]+ 385.15119 184.9
[M+HCOO]- 447.15213 207.6
[M+CH3COO]- 461.16778 202.8
[M+Na-2H]- 423.12860 191.1
[M]+ 402.15338 199.0
[M]- 402.15448 199.0
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.