CID 482138

5'-pcat-3'

Structural Information

Molecular Formula
C29H39N10O19P3
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=CC(=NC5=O)N)N6C=NC7=C(N=CN=C76)N)O
InChI
InChI=1S/C29H39N10O19P3/c1-13-7-38(29(43)36-27(13)41)21-4-14(40)17(54-21)8-52-60(47,48)58-16-6-23(39-12-34-24-25(31)32-11-33-26(24)39)56-19(16)10-53-61(49,50)57-15-5-22(37-3-2-20(30)35-28(37)42)55-18(15)9-51-59(44,45)46/h2-3,7,11-12,14-19,21-23,40H,4-6,8-10H2,1H3,(H,47,48)(H,49,50)(H2,30,35,42)(H2,31,32,33)(H,36,41,43)(H2,44,45,46)
InChIKey
IOGJYGHQVQUEHP-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

924.1606 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.16788 252.5
[M+Na]+ 947.14982 258.1
[M-H]- 923.15332 247.5
[M+NH4]+ 942.19442 252.6
[M+K]+ 963.12376 256.9
[M+H-H2O]+ 907.15786 240.4
[M+HCOO]- 969.15880 253.8
[M+CH3COO]- 983.17445 256.9
[M+Na-2H]- 945.13527 240.5
[M]+ 924.16005 249.9
[M]- 924.16115 249.9
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