CID 455073

S2(dc)4

Structural Information

Molecular Formula
C36H49N12O16P3S6
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(OC3CC(OC3COP(=S)(OC4CC(OC4COP(=S)(OC5CC(OC5CO)N6C=CC(=NC6=O)N)S)N7C=CC(=NC7=O)N)S)N8C=CC(=NC8=O)N)S)O
InChI
InChI=1S/C36H49N12O16P3S6/c37-25-1-5-45(33(51)41-25)29-9-17(50)22(59-29)14-55-65(68,69)63-19-11-31(47-7-3-27(39)43-35(47)53)61-24(19)16-57-67(72,73)64-20-12-32(48-8-4-28(40)44-36(48)54)60-23(20)15-56-66(70,71)62-18-10-30(58-21(18)13-49)46-6-2-26(38)42-34(46)52/h1-8,17-24,29-32,49-50H,9-16H2,(H,68,69)(H,70,71)(H,72,73)(H2,37,41,51)(H2,38,42,52)(H2,39,43,53)(H2,40,44,54)
InChIKey
SHUBZDZCTLRGMJ-UHFFFAOYSA-N
Compound name
4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1190.0927 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1191.1000 286.2
[M+Na]+ 1213.0819 302.2
[M-H]- 1189.0854 287.7
[M+NH4]+ 1208.1265 292.6
[M+K]+ 1229.0559 295.3
[M+H-H2O]+ 1173.0900 282.7
[M+HCOO]- 1235.0909 292.7
[M+CH3COO]- 1249.1066 294.4
[M+Na-2H]- 1211.0674 288.2
[M]+ 1190.0922 313.9
[M]- 1190.0932 313.9
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.