PubChemLite - [[(2r,3r,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate (C12H19N4O13P3)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C12H19N4O13P3/c1-25-9-8(17)7(4-26-31(21,22)29-32(23,24)28-30(18,19)20)27-12(9)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17H,4H2,1H3,(H,21,22)(H,23,24)(H2,13,14,15)(H2,18,19,20)/t7-,8-,9-,12-/m1/s1

InChIKey

IJYUYAVNQHUGNV-MFYTUXHUSA-N

Compound name

[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	521.02348	200.2
[M+Na]+	543.00542	205.7
[M-H]-	519.00892	196.7
[M+NH4]+	538.05002	200.5
[M+K]+	558.97936	202.6
[M+H-H2O]+	503.01346	186.0
[M+HCOO]-	565.01440	203.2
[M+CH3COO]-	579.03005	233.9
[M+Na-2H]-	540.99087	195.8
[M]+	520.01565	191.4
[M]-	520.01675	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.02348

200.2

[M+Na]+

543.00542

205.7

[M-H]-

519.00892

196.7

[M+NH4]+

538.05002

200.5

[M+K]+

558.97936

202.6

[M+H-H2O]+

503.01346

186.0

[M+HCOO]-

565.01440

203.2

[M+CH3COO]-

579.03005

233.9

[M+Na-2H]-

540.99087

195.8

[M]+

520.01565

191.4

[M]-

520.01675

191.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[[(2r,3r,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe