CID 486177

[(3ar,4r,6r,6ar)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid

Structural Information

Molecular Formula
C11H14N5O7P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OC(O4)P(=O)(O)O)N
InChI
InChI=1S/C11H14N5O7P/c12-8-5-9(14-2-13-8)16(3-15-5)10-7-6(4(1-17)21-10)22-11(23-7)24(18,19)20/h2-4,6-7,10-11,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4-,6-,7-,10-,11?/m1/s1
InChIKey
MHWCBTNAJVKAQP-XSOVWSCMSA-N
Compound name
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.06308 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.07036 176.8
[M+Na]+ 382.05230 184.2
[M-H]- 358.05580 178.6
[M+NH4]+ 377.09690 184.9
[M+K]+ 398.02624 185.8
[M+H-H2O]+ 342.06034 169.3
[M+HCOO]- 404.06128 192.8
[M+CH3COO]- 418.07693 208.6
[M+Na-2H]- 380.03775 175.5
[M]+ 359.06253 179.4
[M]- 359.06363 179.4
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.