CID 3008453

117627-23-3

Structural Information

Molecular Formula
C12H16N5O7P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(CC(=O)O)O)O
InChI
InChI=1S/C12H16N5O7P/c13-11-10-12(15-4-14-11)17(5-16-10)8-1-6(18)7(24-8)2-23-25(21,22)3-9(19)20/h4-8,18H,1-3H2,(H,19,20)(H,21,22)(H2,13,14,15)/t6-,7+,8+/m0/s1
InChIKey
QYYJHQALAIQUOU-XLPZGREQSA-N
Compound name
2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

373.07874 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.08602 178.8
[M+Na]+ 396.06796 184.7
[M-H]- 372.07146 177.9
[M+NH4]+ 391.11256 186.0
[M+K]+ 412.04190 184.4
[M+H-H2O]+ 356.07600 168.7
[M+HCOO]- 418.07694 196.8
[M+CH3COO]- 432.09259 210.5
[M+Na-2H]- 394.05341 177.8
[M]+ 373.07819 180.5
[M]- 373.07929 180.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe