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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.