CID 135542175

Dtgggg, phosphorothioate

Structural Information

Molecular Formula
C50H62N22O25P4S4
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=S)(O)OCC3C(CC(O3)N4C=NC5=C4N=C(NC5=O)N)OP(=O)(OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)OP(=S)(O)OCC9C(CC(O9)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C50H62N22O25P4S4/c1-17-7-68(50(80)67-41(17)75)29-3-19(23(8-73)89-29)94-99(82,103)86-10-25-21(5-31(91-25)71-15-57-35-39(71)61-48(53)65-44(35)78)96-101(84,105)88-12-27-22(6-32(93-27)72-16-58-36-40(72)62-49(54)66-45(36)79)97-100(83,104)87-11-26-20(4-30(92-26)70-14-56-34-38(70)60-47(52)64-43(34)77)95-98(81,102)85-9-24-18(74)2-28(90-24)69-13-55-33-37(69)59-46(51)63-42(33)76/h7,13-16,18-32,73-74H,2-6,8-12H2,1H3,(H,81,102)(H,82,103)(H,83,104)(H,84,105)(H,67,75,80)(H3,51,59,63,76)(H3,52,60,64,77)(H3,53,61,65,78)(H3,54,62,66,79)
InChIKey
OJIZJDGFKZMZTM-UHFFFAOYSA-N
Compound name
1-[4-[[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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1622.209 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1623.2163 264.2
[M+Na]+ 1645.1982 279.2
[M-H]- 1621.2017 261.5
[M+NH4]+ 1640.2428 268.8
[M+K]+ 1661.1722 275.2
[M+H-H2O]+ 1605.2063 262.5
[M+HCOO]- 1667.2072 269.0
[M+CH3COO]- 1681.2229 270.5
[M+Na-2H]- 1643.1837 258.1
[M]+ 1622.2085 282.4
[M]- 1622.2095 282.4
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.