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 270.6
[M+Na]+ 1432.3199 282.5
[M-H]- 1408.3234 268.1
[M+NH4]+ 1427.3645 274.2
[M+K]+ 1448.2939 272.1
[M+H-H2O]+ 1392.3280 254.4
[M+HCOO]- 1454.3289 274.8
[M+CH3COO]- 1468.3446 276.9
[M+Na-2H]- 1430.3054 274.2
[M]+ 1409.3302 297.5
[M]- 1409.3312 297.5
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.