CID 446493

N7-(5'-phospho-alpha-ribosyl)-2-hydroxypurine

Structural Information

Molecular Formula
C10H13N4O8P
SMILES
C1=NC(=O)NC2=C1N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
InChI
InChI=1S/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1
InChIKey
BVZASCINAVSQNO-PULFBKJNSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-3H-purin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0471 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.054376 171.9
[M+Na]+ 371.036318 179.6
[M-H]- 347.039824 169.3
[M+NH4]+ 366.080923 179.6
[M+K]+ 387.010258 178.5
[M+H-H2O]+ 331.044360 162.9
[M+HCOO]- 393.045301 188.1
[M+CH3COO]- 407.060951 198.7
[M+Na-2H]- 369.021766 171.6
[M]+ 348.04655142 173.5
[M]- 348.04764858 173.5
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

No patent data available for this compound.