CID 135410934

[5-(2-amino-6-oxo-1h-purin-9-yl)-3-[[5-(2-amino-6-oxo-1h-purin-9-yl)-3-[[5-(2-amino-6-oxo-1h-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methyl dihydrogen phosphate

Structural Information

Molecular Formula
C30H38N15O17P3S2
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)S)O
InChI
InChI=1S/C30H38N15O17P3S2/c31-28-37-22-19(25(47)40-28)34-7-43(22)16-1-10(46)13(58-16)4-56-64(53,66)62-12-3-18(45-9-36-21-24(45)39-30(33)42-27(21)49)60-15(12)6-57-65(54,67)61-11-2-17(59-14(11)5-55-63(50,51)52)44-8-35-20-23(44)38-29(32)41-26(20)48/h7-18,46H,1-6H2,(H,53,66)(H,54,67)(H2,50,51,52)(H3,31,37,40,47)(H3,32,38,41,48)(H3,33,39,42,49)
InChIKey
LWXMGHXJHHNEBH-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1037.1224 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.1297 259.7
[M+Na]+ 1060.1116 271.1
[M-H]- 1036.1151 252.3
[M+NH4]+ 1055.1562 261.6
[M+K]+ 1076.0856 269.6
[M+H-H2O]+ 1020.1197 250.2
[M+HCOO]- 1082.1206 262.2
[M+CH3COO]- 1096.1363 264.6
[M+Na-2H]- 1058.0971 239.1
[M]+ 1037.1219 270.5
[M]- 1037.1229 270.5
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.