CID 482136

Schembl29401735

Structural Information

Molecular Formula
C29H38N10O16P2
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OCC5C(CC(O5)N6C=NC7=C(N=CN=C76)N)O
InChI
InChI=1S/C29H38N10O16P2/c1-13-7-38(29(44)36-27(13)42)23-6-16(55-56(45,46)49-9-18-14(41)4-21(52-18)39-12-34-24-25(31)32-11-33-26(24)39)19(53-23)10-50-57(47,48)54-15-5-22(51-17(15)8-40)37-3-2-20(30)35-28(37)43/h2-3,7,11-12,14-19,21-23,40-41H,4-6,8-10H2,1H3,(H,45,46)(H,47,48)(H2,30,35,43)(H2,31,32,33)(H,36,42,44)
InChIKey
JIQKPUHHAPUITE-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

844.1943 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.20158 242.6
[M+Na]+ 867.18352 247.7
[M-H]- 843.18702 235.6
[M+NH4]+ 862.22812 242.5
[M+K]+ 883.15746 247.6
[M+H-H2O]+ 827.19156 229.9
[M+HCOO]- 889.19250 243.8
[M+CH3COO]- 903.20815 247.2
[M+Na-2H]- 865.16897 231.4
[M]+ 844.19375 244.5
[M]- 844.19485 244.5
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