CID 16186589

5'-dbb-d[tttttt]-3'

Structural Information

Molecular Formula
C81H97N12O42P5
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COCC8=CC(=C(C=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C81H97N12O42P5/c1-41-26-88(76(101)82-70(41)95)64-20-50(94)58(125-64)36-120-136(107,108)132-54-22-66(90-28-43(3)72(97)84-78(90)103)127-60(54)38-122-138(111,112)134-56-24-68(92-30-45(5)74(99)86-80(92)105)129-62(56)40-124-140(115,116)135-57-25-69(93-31-46(6)75(100)87-81(93)106)130-63(57)39-123-139(113,114)133-55-23-67(91-29-44(4)73(98)85-79(91)104)128-61(55)37-121-137(109,110)131-53-21-65(89-27-42(2)71(96)83-77(89)102)126-59(53)35-117-32-49-17-18-51(118-33-47-13-9-7-10-14-47)52(19-49)119-34-48-15-11-8-12-16-48/h7-19,26-31,50,53-69,94H,20-25,32-40H2,1-6H3,(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,82,95,101)(H,83,96,102)(H,84,97,103)(H,85,98,104)(H,86,99,105)(H,87,100,106)
InChIKey
IFZVYAHEXDWFGC-UHFFFAOYSA-N
Compound name
[2-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2064.4512 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2065.4585 277.7
[M+Na]+ 2087.4404 291.5
[M-H]- 2063.4439 287.4
[M+NH4]+ 2082.4850 284.1
[M+K]+ 2103.4144 282.0
[M+H-H2O]+ 2047.4485 275.4
[M+HCOO]- 2109.4494 284.3
[M+CH3COO]- 2123.4651 285.7
[M+Na-2H]- 2085.4259 290.8
[M]+ 2064.4507 287.0
[M]- 2064.4517 287.0
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.