CID 486175

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

Structural Information

Molecular Formula
C12H16N5O7P
SMILES
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)N)CO)P(=O)(O)O
InChI
InChI=1S/C12H16N5O7P/c1-12(25(19,20)21)23-7-5(2-18)22-11(8(7)24-12)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18H,2H2,1H3,(H2,13,14,15)(H2,19,20,21)/t5-,7-,8-,11-,12?/m1/s1
InChIKey
MAKBSJZCLFQBEY-MDNDXATMSA-N
Compound name
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-2-methyl-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

373.07874 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.08602 180.0
[M+Na]+ 396.06796 188.1
[M-H]- 372.07146 181.9
[M+NH4]+ 391.11256 189.6
[M+K]+ 412.04190 189.7
[M+H-H2O]+ 356.07600 173.0
[M+HCOO]- 418.07694 195.7
[M+CH3COO]- 432.09259 211.0
[M+Na-2H]- 394.05341 180.0
[M]+ 373.07819 183.4
[M]- 373.07929 183.4
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.