CID 135415791

1xk5

Structural Information

Molecular Formula
C23H34N10O18P3
SMILES
CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O
InChI
InChI=1S/C23H33N10O18P3/c1-30(2)23-27-17-11(19(39)29-23)31(3)7-33(17)21-15(37)13(35)9(49-21)5-47-53(42,43)51-54(44,45)50-52(40,41)46-4-8-12(34)14(36)20(48-8)32-6-25-10-16(32)26-22(24)28-18(10)38/h6-9,12-15,20-21,34-37H,4-5H2,1-3H3,(H6-,24,26,27,28,29,38,39,40,41,42,43,44,45)/p+1/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1
InChIKey
DPYXMBSGNBXBRW-NAGRZYTCSA-O
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

831.1265 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.13378 245.6
[M+Na]+ 854.11572 253.0
[M-H]- 830.11922 239.4
[M+NH4]+ 849.16032 246.7
[M+K]+ 870.08966 250.9
[M+H-H2O]+ 814.12376 234.2
[M+HCOO]- 876.12470 248.0
[M+CH3COO]- 890.14035 251.3
[M+Na-2H]- 852.10117 233.4
[M]+ 831.12595 254.5
[M]- 831.12705 254.5
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

patents stripe