CID 136056730

78111-53-2

Structural Information

Molecular Formula
C67H63Cl2N11O16P2
SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)OP(=O)(OC[C@@H]7[C@H](C[C@@H](O7)N8C=NC9=C(N=CN=C98)NC(=O)C1=CC=CC=C1)OP(=O)(OCCC#N)OC1=CC=CC=C1Cl)OC1=CC=CC=C1Cl
InChI
InChI=1S/C67H63Cl2N11O16P2/c1-41(2)63(81)77-66-76-62-59(65(83)78-66)74-40-80(62)57-34-52(54(91-57)36-88-67(43-18-9-6-10-19-43,44-24-28-46(86-3)29-25-44)45-26-30-47(87-4)31-27-45)96-98(85,94-51-23-14-12-21-49(51)69)90-37-55-53(95-97(84,89-33-15-32-70)93-50-22-13-11-20-48(50)68)35-56(92-55)79-39-73-58-60(71-38-72-61(58)79)75-64(82)42-16-7-5-8-17-42/h5-14,16-31,38-41,52-57H,15,33-37H2,1-4H3,(H,71,72,75,82)(H2,76,77,78,81,83)/t52-,53-,54+,55+,56+,57+,97?,98?/m0/s1
InChIKey
SSJDCNLERPXPIT-DTVMXBHISA-N
Compound name
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] (2-chlorophenyl) 2-cyanoethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1409.3307 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1410.3380 314.4
[M+Na]+ 1432.3199 321.0
[M+NH4]+ 1427.3645 319.4
[M+K]+ 1448.2939 321.5
[M-H]- 1408.3234 317.7
[M+Na-2H]- 1430.3054 321.0
[M]+ 1409.3302 318.8
[M]- 1409.3312 318.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.