CID 15954309

[(2r,3s,4s,5r)-5-(4-amino-5-carbamothioyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

Structural Information

Molecular Formula
C12H16N5O7PS
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N)C(=S)N
InChI
InChI=1S/C12H16N5O7PS/c13-9-6-4(10(14)26)1-17(11(6)16-3-15-9)12-8(19)7(18)5(24-12)2-23-25(20,21)22/h1,3,5,7-8,12,18-19H,2H2,(H2,14,26)(H2,13,15,16)(H2,20,21,22)/t5-,7-,8+,12-/m1/s1
InChIKey
WXFZPSJFORKKOM-GVYNHYCVSA-N
Compound name
[(2R,3S,4S,5R)-5-(4-amino-5-carbamothioylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.0508 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.05808 183.4
[M+Na]+ 428.04002 189.5
[M-H]- 404.04352 182.5
[M+NH4]+ 423.08462 190.6
[M+K]+ 444.01396 188.0
[M+H-H2O]+ 388.04806 175.5
[M+HCOO]- 450.04900 197.4
[M+CH3COO]- 464.06465 217.4
[M+Na-2H]- 426.02547 180.1
[M]+ 405.05025 184.5
[M]- 405.05135 184.5
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.