CID 135435041

[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-carbamoyl-phosphinic acid

Structural Information

Molecular Formula
C11H15N6O8P
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(C(=O)N)O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C11H15N6O8P/c12-10-15-7-4(8(20)16-10)14-2-17(7)9-6(19)5(18)3(25-9)1-24-26(22,23)11(13)21/h2-3,5-6,9,18-19H,1H2,(H2,13,21)(H,22,23)(H3,12,15,16,20)/t3-,5-,6-,9-/m1/s1
InChIKey
ZXGVABSYNHDYMU-UUOKFMHZSA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-carbamoylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.0689 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07618 180.9
[M+Na]+ 413.05812 187.1
[M-H]- 389.06162 179.3
[M+NH4]+ 408.10272 186.4
[M+K]+ 429.03206 186.7
[M+H-H2O]+ 373.06616 171.5
[M+HCOO]- 435.06710 198.2
[M+CH3COO]- 449.08275 216.1
[M+Na-2H]- 411.04357 179.1
[M]+ 390.06835 180.4
[M]- 390.06945 180.4
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

No patent data available for this compound.