CID 164575948

Chebi:192498

Structural Information

Molecular Formula
C19H25N7O15P2
SMILES
C1=CN(C(=O)NC1=O)[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=C(N=CN=C54)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C19H25N7O15P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-12(30)14(40-42(32,33)34)8(39-18)4-37-43(35,36)41-13-7(3-27)38-17(11(13)29)25-2-1-9(28)24-19(25)31/h1-2,5-8,11-14,17-18,27,29-30H,3-4H2,(H,35,36)(H2,20,21,22)(H,24,28,31)(H2,32,33,34)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
InChIKey
IEHKZPBEPUJCDH-KPKSGTNCSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.0884 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.09568 221.8
[M+Na]+ 676.07762 225.8
[M-H]- 652.08112 214.4
[M+NH4]+ 671.12222 221.0
[M+K]+ 692.05156 224.9
[M+H-H2O]+ 636.08566 208.0
[M+HCOO]- 698.08660 222.9
[M+CH3COO]- 712.10225 227.1
[M+Na-2H]- 674.06307 211.0
[M]+ 653.08785 217.3
[M]- 653.08895 217.3
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.