CID 135511036

5'-pgtc-3'

Structural Information

Molecular Formula
C29H39N10O20P3
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)O)N4C=NC5=C4N=C(NC5=O)N)OP(=O)(O)OCC6C(CC(O6)N7C=CC(=NC7=O)N)O
InChI
InChI=1S/C29H39N10O20P3/c1-12-7-38(29(44)36-25(12)41)21-5-14(58-61(48,49)53-8-16-13(40)4-20(55-16)37-3-2-19(30)33-28(37)43)18(56-21)10-54-62(50,51)59-15-6-22(57-17(15)9-52-60(45,46)47)39-11-32-23-24(39)34-27(31)35-26(23)42/h2-3,7,11,13-18,20-22,40H,4-6,8-10H2,1H3,(H,48,49)(H,50,51)(H2,30,33,43)(H,36,41,44)(H2,45,46,47)(H3,31,34,35,42)
InChIKey
QUHTWLFAPXJQOI-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [3-[[5-(4-amino-2-oxopyrimidin-1-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

2
Patents

940.1555 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.16278 254.8
[M+Na]+ 963.14472 260.0
[M-H]- 939.14822 250.1
[M+NH4]+ 958.18932 254.9
[M+K]+ 979.11866 259.1
[M+H-H2O]+ 923.15276 243.0
[M+HCOO]- 985.15370 255.9
[M+CH3COO]- 999.16935 259.0
[M+Na-2H]- 961.13017 243.3
[M]+ 940.15495 251.4
[M]- 940.15605 251.4
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