CID 501010

N6-benzyl-a-a-a-ether a

Structural Information

Molecular Formula
C45H53N20O20P3
SMILES
C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O)OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC1=C(N=CN=C19)N)OP(=O)(O)OCCOCN1C=NC2=C(N=CN=C21)N)O)O
InChI
InChI=1S/C45H53N20O20P3/c46-35-25-39(54-12-50-35)62(16-58-25)20-76-6-7-77-86(70,71)83-33-30(68)23(81-44(33)63-17-59-26-36(47)51-13-55-40(26)63)10-79-88(74,75)85-34-31(69)24(82-45(34)64-18-60-27-37(48)52-14-56-41(27)64)11-78-87(72,73)84-32-29(67)22(9-66)80-43(32)65-19-61-28-38(53-15-57-42(28)65)49-8-21-4-2-1-3-5-21/h1-5,12-19,22-24,29-34,43-45,66-69H,6-11,20H2,(H,70,71)(H,72,73)(H,74,75)(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H,49,53,57)/t22-,23-,24-,29-,30-,31-,32-,33-,34-,43-,44-,45-/m1/s1
InChIKey
VYYNHGKGEPEGDB-PGVFQOOMSA-N
Compound name
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1286.2958 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1287.3031 249.3
[M+Na]+ 1309.2850 259.4
[M-H]- 1285.2885 239.9
[M+NH4]+ 1304.3296 250.2
[M+K]+ 1325.2590 256.9
[M+H-H2O]+ 1269.2931 239.0
[M+HCOO]- 1331.2940 250.8
[M+CH3COO]- 1345.3097 253.2
[M+Na-2H]- 1307.2705 232.9
[M]+ 1286.2953 259.7
[M]- 1286.2963 259.7
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.