CID 16186444

C c c c c c c c c, phosphodiester

Structural Information

Molecular Formula
C81H109N27O52P8
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)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C81H109N27O52P8/c82-55-1-10-100(73(111)91-55)64-19-37(110)47(145-64)29-136-161(120,121)154-39-21-66(102-12-3-57(84)93-75(102)113)147-49(39)31-138-163(124,125)156-41-23-68(104-14-5-59(86)95-77(104)115)149-51(41)33-140-165(128,129)158-43-25-70(106-16-7-61(88)97-79(106)117)151-53(43)35-142-167(132,133)160-45-27-72(108-18-9-63(90)99-81(108)119)152-54(45)36-143-168(134,135)159-44-26-71(107-17-8-62(89)98-80(107)118)150-52(44)34-141-166(130,131)157-42-24-69(105-15-6-60(87)96-78(105)116)148-50(42)32-139-164(126,127)155-40-22-67(103-13-4-58(85)94-76(103)114)146-48(40)30-137-162(122,123)153-38-20-65(144-46(38)28-109)101-11-2-56(83)92-74(101)112/h1-18,37-54,64-72,109-110H,19-36H2,(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H2,82,91,111)(H2,83,92,112)(H2,84,93,113)(H2,85,94,114)(H2,86,95,115)(H2,87,96,116)(H2,88,97,117)(H2,89,98,118)(H2,90,99,119)
InChIKey
FKWZJNBNGKQGPA-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[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-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2539.4617 Da
Monoisotopic Mass

-20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2540.4690 276.7
[M+Na]+ 2562.4509 285.6
[M-H]- 2538.4544 282.8
[M+NH4]+ 2557.4955 280.4
[M+K]+ 2578.4249 281.6
[M+H-H2O]+ 2522.4590 275.0
[M+HCOO]- 2584.4599 280.5
[M+CH3COO]- 2598.4756 281.3
[M+Na-2H]- 2560.4364 296.4
[M]+ 2539.4612 275.3
[M]- 2539.4622 275.3
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.