CID 135541396

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

Structural Information

Molecular Formula
C61H69N14O26P3
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COCC3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OP(=O)(O)OCC6C(CC(O6)N7C=C(C(=O)NC7=O)C)OP(=O)(O)OCC8C(CC(O8)N9C=NC1=C9N=C(NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C61H69N14O26P3/c1-31-20-72(60(81)70-54(31)77)47-17-39(43(96-47)25-89-22-35-13-14-37(90-23-33-9-5-3-6-10-33)38(15-35)91-24-34-11-7-4-8-12-34)99-103(85,86)93-27-44-40(18-48(97-44)73-21-32(2)55(78)71-61(73)82)100-104(87,88)94-28-45-41(19-49(98-45)75-30-65-51-53(75)67-59(63)69-57(51)80)101-102(83,84)92-26-42-36(76)16-46(95-42)74-29-64-50-52(74)66-58(62)68-56(50)79/h3-15,20-21,29-30,36,39-49,76H,16-19,22-28H2,1-2H3,(H,83,84)(H,85,86)(H,87,88)(H,70,77,81)(H,71,78,82)(H3,62,66,68,79)(H3,63,67,69,80)
InChIKey
XRQNZCCFEOVSLP-UHFFFAOYSA-N
Compound name
[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-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [2-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1506.3721 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1507.3794 260.6
[M+Na]+ 1529.3613 272.8
[M-H]- 1505.3648 260.7
[M+NH4]+ 1524.4059 264.7
[M+K]+ 1545.3353 267.9
[M+H-H2O]+ 1489.3694 252.2
[M+HCOO]- 1551.3703 265.2
[M+CH3COO]- 1565.3860 267.4
[M+Na-2H]- 1527.3468 258.0
[M]+ 1506.3716 275.6
[M]- 1506.3726 275.6
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.