CID 135541394

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

Structural Information

Molecular Formula
C51H56N12O19P2
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=NC8=C7N=C(NC8=O)N)OP(=O)(O)OCC9C(CC(O9)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C51H56N12O19P2/c1-27-18-61(51(68)60-46(27)65)40-16-34(37(79-40)22-73-19-30-12-13-32(74-20-28-8-4-2-5-9-28)33(14-30)75-21-29-10-6-3-7-11-29)81-84(71,72)77-24-38-35(17-41(80-38)63-26-55-43-45(63)57-50(53)59-48(43)67)82-83(69,70)76-23-36-31(64)15-39(78-36)62-25-54-42-44(62)56-49(52)58-47(42)66/h2-14,18,25-26,31,34-41,64H,15-17,19-24H2,1H3,(H,69,70)(H,71,72)(H,60,65,68)(H3,52,56,58,66)(H3,53,57,59,67)
InChIKey
RTLLVDHQUUOHMI-UHFFFAOYSA-N
Compound name
[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]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

1202.326 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1203.3333 257.9
[M+Na]+ 1225.3152 268.8
[M-H]- 1201.3187 254.8
[M+NH4]+ 1220.3598 260.9
[M+K]+ 1241.2892 264.9
[M+H-H2O]+ 1185.3233 245.4
[M+HCOO]- 1247.3242 261.6
[M+CH3COO]- 1261.3399 264.2
[M+Na-2H]- 1223.3007 250.4
[M]+ 1202.3255 275.0
[M]- 1202.3265 275.0
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.