CID 494119

2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydro-6h-furo(2',3':4,5)(1,3)oxazolo(3,2-a)pyrimidin-3-yl dihydrogen phosphate

Structural Information

Molecular Formula
C9H12N3O7P
SMILES
C1=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)OC2=NC1=N
InChI
InChI=1S/C9H12N3O7P/c10-5-1-2-12-8-7(18-9(12)11-5)6(4(3-13)17-8)19-20(14,15)16/h1-2,4,6-8,10,13H,3H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
InChIKey
MHEIPMMGYDKOAW-XVFCMESISA-N
Compound name
[(2R,4R,5R,6R)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.0413 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.04858 161.4
[M+Na]+ 328.03052 168.9
[M-H]- 304.03402 161.2
[M+NH4]+ 323.07512 174.6
[M+K]+ 344.00446 169.5
[M+H-H2O]+ 288.03856 154.4
[M+HCOO]- 350.03950 180.8
[M+CH3COO]- 364.05515 197.8
[M+Na-2H]- 326.01597 164.7
[M]+ 305.04075 163.8
[M]- 305.04185 163.8
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.