CID 71270364

2-(4-methoxycarbonylpyrazol-1-yl)adenosine

Structural Information

Molecular Formula
C15H17N7O6
SMILES
COC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI
InChI=1S/C15H17N7O6/c1-27-14(26)6-2-18-22(3-6)15-19-11(16)8-12(20-15)21(5-17-8)13-10(25)9(24)7(4-23)28-13/h2-3,5,7,9-10,13,23-25H,4H2,1H3,(H2,16,19,20)/t7-,9-,10-,13-/m1/s1
InChIKey
ADMYVFYYALQDPK-QYVSTXNMSA-N
Compound name
methyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

391.12402 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.13130 187.7
[M+Na]+ 414.11324 196.5
[M+NH4]+ 409.15784 189.1
[M+K]+ 430.08718 202.5
[M-H]- 390.11674 187.5
[M+Na-2H]- 412.09869 188.0
[M]+ 391.12347 188.2
[M]- 391.12457 188.2
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