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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.