CID 3012941

Chembl2057532

Structural Information

Molecular Formula
C12H19N4O13P3
SMILES
C[C@]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)O
InChI
InChI=1S/C12H19N4O13P3/c1-12(18)8(17)7(4-26-31(22,23)29-32(24,25)28-30(19,20)21)27-11(12)16-3-2-6-9(13)14-5-15-10(6)16/h2-3,5,7-8,11,17-18H,4H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t7-,8-,11-,12-/m1/s1
InChIKey
PTDFAUZEBYQPMA-GAJNKVMBSA-N
Compound name
[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

520.0162 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.02348 192.7
[M+Na]+ 543.00542 198.7
[M-H]- 519.00892 189.6
[M+NH4]+ 538.05002 193.3
[M+K]+ 558.97936 194.9
[M+H-H2O]+ 503.01346 178.7
[M+HCOO]- 565.01440 196.1
[M+CH3COO]- 579.03005 231.9
[M+Na-2H]- 540.99087 189.5
[M]+ 520.01565 184.2
[M]- 520.01675 184.2
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.