CID 16728929

9h-purin-6-amine, 9-[3-o-(phosphonomethyl)-.alpha.-l-arabinofuranosyl]-

Structural Information

Molecular Formula
C11H16N5O7P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO)OCP(=O)(O)O)O)N
InChI
InChI=1S/C11H16N5O7P/c12-9-6-10(14-2-13-9)16(3-15-6)11-7(18)8(5(1-17)23-11)22-4-24(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H2,12,13,14)(H2,19,20,21)/t5-,7+,8-,11+/m0/s1
InChIKey
VQZDYQRBTMNROC-IZCITBFLSA-N
Compound name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.07874 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08602 177.0
[M+Na]+ 384.06796 183.8
[M-H]- 360.07146 175.2
[M+NH4]+ 379.11256 184.5
[M+K]+ 400.04190 183.0
[M+H-H2O]+ 344.07600 167.4
[M+HCOO]- 406.07694 194.6
[M+CH3COO]- 420.09259 206.8
[M+Na-2H]- 382.05341 176.4
[M]+ 361.07819 178.4
[M]- 361.07929 178.4
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.