CID 135511038

5'-pcagt-3'

Structural Information

Molecular Formula
C39H51N15O25P4
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)O)N6C=CC(=NC6=O)N)N7C=NC8=C(N=CN=C87)N)N9C=NC1=C9N=C(NC1=O)N)O
InChI
InChI=1S/C39H51N15O25P4/c1-16-8-52(39(59)50-35(16)56)26-4-17(55)21(73-26)9-70-81(63,64)78-20-7-29(54-15-46-31-34(54)48-37(42)49-36(31)57)76-24(20)12-72-83(67,68)79-19-6-28(53-14-45-30-32(41)43-13-44-33(30)53)75-23(19)11-71-82(65,66)77-18-5-27(51-3-2-25(40)47-38(51)58)74-22(18)10-69-80(60,61)62/h2-3,8,13-15,17-24,26-29,55H,4-7,9-12H2,1H3,(H,63,64)(H,65,66)(H,67,68)(H2,40,47,58)(H2,41,43,44)(H,50,56,59)(H2,60,61,62)(H3,42,48,49,57)
InChIKey
VYCORTVXXZOEDE-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-hydroxy-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

2
Patents

1253.2131 Da
Monoisotopic Mass

-8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1254.2204 264.5
[M+Na]+ 1276.2023 272.5
[M-H]- 1252.2058 260.8
[M+NH4]+ 1271.2469 265.6
[M+K]+ 1292.1763 271.8
[M+H-H2O]+ 1236.2104 255.9
[M+HCOO]- 1298.2113 266.2
[M+CH3COO]- 1312.2270 268.5
[M+Na-2H]- 1274.1878 252.5
[M]+ 1253.2126 264.0
[M]- 1253.2136 264.0
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