CID 482137

5'-pcta-3'

Structural Information

Molecular Formula
C29H39N10O19P3
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)O)N4C=CC(=NC4=O)N)OP(=O)(O)OCC5C(CC(O5)N6C=NC7=C(N=CN=C76)N)O
InChI
InChI=1S/C29H39N10O19P3/c1-13-7-38(29(43)36-27(13)41)23-6-16(58-60(47,48)52-8-17-14(40)4-21(54-17)39-12-34-24-25(31)32-11-33-26(24)39)19(56-23)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
WUQMTCAKOOYTPM-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)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

0
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

No patent data available for this compound.