CID 482140

5'-pcaa-3'

Structural Information

Molecular Formula
C29H38N13O17P3
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)O)N6C=CC(=NC6=O)N)N7C=NC8=C(N=CN=C87)N)O
InChI
InChI=1S/C29H38N13O17P3/c30-19-1-2-40(29(44)39-19)21-4-14(17(56-21)7-52-60(45,46)47)58-62(50,51)54-8-18-15(5-22(57-18)42-12-38-24-26(32)34-10-36-28(24)42)59-61(48,49)53-6-16-13(43)3-20(55-16)41-11-37-23-25(31)33-9-35-27(23)41/h1-2,9-18,20-22,43H,3-8H2,(H,48,49)(H,50,51)(H2,30,39,44)(H2,31,33,35)(H2,32,34,36)(H2,45,46,47)
InChIKey
CQLJETQXPGGEIJ-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

933.1721 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.17938 246.5
[M+Na]+ 956.16132 253.0
[M-H]- 932.16482 238.7
[M+NH4]+ 951.20592 246.4
[M+K]+ 972.13526 253.8
[M+H-H2O]+ 916.16936 233.8
[M+HCOO]- 978.17030 247.5
[M+CH3COO]- 992.18595 250.6
[M+Na-2H]- 954.14677 229.2
[M]+ 933.17155 247.2
[M]- 933.17265 247.2
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