CID 474659

5'-nh2-a(2',5'-)a(2'.5'-)a-ether

Structural Information

Molecular Formula
C28H36N16O13P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)COCCOP(=O)(O)OC3C(C(OC3N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OC6C(C(OC6N7C=NC8=C(N=CN=C87)N)CN)O)O)N
InChI
InChI=1S/C28H36N16O13P2/c29-3-12-17(45)19(27(54-12)43-9-40-15-22(31)34-6-37-25(15)43)57-59(49,50)53-4-13-18(46)20(28(55-13)44-10-41-16-23(32)35-7-38-26(16)44)56-58(47,48)52-2-1-51-11-42-8-39-14-21(30)33-5-36-24(14)42/h5-10,12-13,17-20,27-28,45-46H,1-4,11,29H2,(H,47,48)(H,49,50)(H2,30,33,36)(H2,31,34,37)(H2,32,35,38)
InChIKey
NZVWGRHRVGXHRX-UHFFFAOYSA-N
Compound name
[5-(aminomethyl)-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

866.2123 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.21958 244.6
[M+Na]+ 889.20152 251.3
[M-H]- 865.20502 231.7
[M+NH4]+ 884.24612 243.5
[M+K]+ 905.17546 250.6
[M+H-H2O]+ 849.20956 229.8
[M+HCOO]- 911.21050 244.5
[M+CH3COO]- 925.22615 247.6
[M+Na-2H]- 887.18697 223.6
[M]+ 866.21175 251.4
[M]- 866.21285 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

No patent data available for this compound.