CID 135566536

Chembl2414636

Structural Information

Molecular Formula
C11H17N4O5P
SMILES
C1=C(C2=C(N1)C(=O)NC=N2)CN[C@@H](CCP(=O)(O)O)CO
InChI
InChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m0/s1
InChIKey
YYXVNWBGVIIBOW-QMMMGPOBSA-N
Compound name
[(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

316.09366 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10094 170.7
[M+Na]+ 339.08288 176.6
[M-H]- 315.08638 164.1
[M+NH4]+ 334.12748 180.4
[M+K]+ 355.05682 172.3
[M+H-H2O]+ 299.09092 161.2
[M+HCOO]- 361.09186 189.5
[M+CH3COO]- 375.10751 196.0
[M+Na-2H]- 337.06833 172.6
[M]+ 316.09311 169.6
[M]- 316.09421 169.6
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