CID 452850

[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-4-[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methyl [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate

Structural Information

Molecular Formula
C30H37N15O16P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)CO)O)O)O)O)N
InChI
InChI=1S/C30H37N15O16P2/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(50)16(47)11(58-28)2-55-62(51,52)61-21-18(49)12(59-30(21)45-9-42-15-24(33)36-6-39-27(15)45)3-56-63(53,54)60-20-17(48)10(1-46)57-29(20)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-50H,1-3H2,(H,51,52)(H,53,54)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1
InChIKey
CBJIAGXLQBYGOU-UQTMIEBXSA-N
Compound name
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

12
Patents

925.2018 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.20908 241.0
[M+Na]+ 948.19102 247.8
[M-H]- 924.19452 230.4
[M+NH4]+ 943.23562 240.8
[M+K]+ 964.16496 250.7
[M+H-H2O]+ 908.19906 229.5
[M+HCOO]- 970.20000 241.8
[M+CH3COO]- 984.21565 244.8
[M+Na-2H]- 946.17647 220.7
[M]+ 925.20125 246.6
[M]- 925.20235 246.6
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

patents stripe