CID 6478375

[(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-5-[[[(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] [(2r,3s,5r)-5-[5-[(e)-2-bromovinyl]-2,4-dioxo-pyrimidin-1-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

Structural Information

Molecular Formula
C31H37BrN12O17P2
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)COP(=O)(O)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@@H]([C@H](O[C@H]6N7C=NC8=C(N=CN=C87)N)CO)O)O)O
InChI
InChI=1S/C31H37BrN12O17P2/c32-2-1-12-4-42(31(50)41-28(12)49)17-3-13(46)15(57-17)6-55-62(51,52)61-23-21(48)16(59-30(23)44-11-40-19-25(34)36-9-38-27(19)44)7-56-63(53,54)60-22-20(47)14(5-45)58-29(22)43-10-39-18-24(33)35-8-37-26(18)43/h1-2,4,8-11,13-17,20-23,29-30,45-48H,3,5-7H2,(H,51,52)(H,53,54)(H2,33,35,37)(H2,34,36,38)(H,41,49,50)/b2-1+/t13-,14+,15+,16+,17+,20+,21+,22+,23+,29+,30+/m0/s1
InChIKey
YGHZGSXESCUYCB-UKEBYMKFSA-N
Compound name
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

990.10583 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.11311 253.1
[M+Na]+ 1013.0950 258.5
[M-H]- 989.09855 245.1
[M+NH4]+ 1008.1397 252.8
[M+K]+ 1029.0690 259.2
[M+H-H2O]+ 973.10309 241.8
[M+HCOO]- 1035.1040 253.7
[M+CH3COO]- 1049.1197 256.6
[M+Na-2H]- 1011.0805 237.4
[M]+ 990.10528 254.9
[M]- 990.10638 254.9
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.