CID 482145

5'-pctt-3'

Structural Information

Molecular Formula
C29H40N7O21P3
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=C(C(=O)NC6=O)C)O
InChI
InChI=1S/C29H40N7O21P3/c1-13-8-35(28(41)32-25(13)38)22-5-15(37)18(53-22)10-51-59(46,47)57-17-7-24(36-9-14(2)26(39)33-29(36)42)55-20(17)12-52-60(48,49)56-16-6-23(34-4-3-21(30)31-27(34)40)54-19(16)11-50-58(43,44)45/h3-4,8-9,15-20,22-24,37H,5-7,10-12H2,1-2H3,(H,46,47)(H,48,49)(H2,30,31,40)(H,32,38,41)(H,33,39,42)(H2,43,44,45)
InChIKey
HXAWZYARUHMJNJ-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]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

5
Patents

915.149 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.15628 256.3
[M+Na]+ 938.13822 260.9
[M-H]- 914.14172 254.3
[M+NH4]+ 933.18282 256.6
[M+K]+ 954.11216 257.2
[M+H-H2O]+ 898.14626 245.1
[M+HCOO]- 960.14720 257.9
[M+CH3COO]- 974.16285 261.2
[M+Na-2H]- 936.12367 251.0
[M]+ 915.14845 250.4
[M]- 915.14955 250.4
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