CID 16072349

D(cccccc)

Structural Information

Molecular Formula
C54H74N18O37P6
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)O)N8C=CC(=NC8=O)N)N9C=CC(=NC9=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C54H74N18O37P6/c55-37-1-7-67(49(74)61-37)43-13-25(73)31(99-43)19-94-111(83,84)106-27-15-45(69-9-3-39(57)63-51(69)76)101-33(27)21-96-113(87,88)108-29-17-47(71-11-5-41(59)65-53(71)78)103-35(29)23-98-115(91,92)109-30-18-48(72-12-6-42(60)66-54(72)79)104-36(30)24-97-114(89,90)107-28-16-46(70-10-4-40(58)64-52(70)77)102-34(28)22-95-112(85,86)105-26-14-44(68-8-2-38(56)62-50(68)75)100-32(26)20-93-110(80,81)82/h1-12,25-36,43-48,73H,13-24H2,(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H2,55,61,74)(H2,56,62,75)(H2,57,63,76)(H2,58,64,77)(H2,59,65,78)(H2,60,66,79)(H2,80,81,82)
InChIKey
UEAMIICSXQCVIK-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1752.2888 Da
Monoisotopic Mass

-14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1753.2961 295.4
[M+Na]+ 1775.2780 304.3
[M-H]- 1751.2815 300.8
[M+NH4]+ 1770.3226 298.7
[M+K]+ 1791.2520 302.1
[M+H-H2O]+ 1735.2861 290.7
[M+HCOO]- 1797.2870 298.3
[M+CH3COO]- 1811.3027 299.4
[M+Na-2H]- 1773.2635 307.5
[M]+ 1752.2883 290.6
[M]- 1752.2893 290.6
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.