CID 135508734

2382-65-2

Structural Information

Molecular Formula
C19H25N8O12P
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)O)O)O
InChI
InChI=1S/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-12(31)13(6(3-28)37-17)39-40(34,35)36-4-7-10(29)11(30)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1
InChIKey
CTMZLDSMFCVUNX-VMIOUTBZSA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

787
References

7563
Patents

588.13293 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.14021 218.7
[M+Na]+ 611.12215 222.2
[M-H]- 587.12565 209.4
[M+NH4]+ 606.16675 217.9
[M+K]+ 627.09609 223.7
[M+H-H2O]+ 571.13019 204.7
[M+HCOO]- 633.13113 219.8
[M+CH3COO]- 647.14678 224.0
[M+Na-2H]- 609.10760 212.6
[M]+ 588.13238 220.6
[M]- 588.13348 220.6
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