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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.