CID 486183

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

Structural Information

Molecular Formula
C17H18N5O7P
SMILES
C1=CC=C(C=C1)C2(O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)N)CO)P(=O)(O)O
InChI
InChI=1S/C17H18N5O7P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13-12(10(6-23)27-16)28-17(29-13,30(24,25)26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23H,6H2,(H2,18,19,20)(H2,24,25,26)/t10-,12-,13-,16-,17?/m1/s1
InChIKey
KJUZJNRXIJBJKN-NNYHISJYSA-N
Compound name
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-2-phenyl-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

435.0944 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.10168 192.4
[M+Na]+ 458.08362 199.4
[M-H]- 434.08712 197.6
[M+NH4]+ 453.12822 199.0
[M+K]+ 474.05756 200.3
[M+H-H2O]+ 418.09166 184.0
[M+HCOO]- 480.09260 207.7
[M+CH3COO]- 494.10825 200.6
[M+Na-2H]- 456.06907 191.5
[M]+ 435.09385 194.9
[M]- 435.09495 194.9
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.