CID 5273539

Brvarafutp

Structural Information

Molecular Formula
C11H16BrN2O15P3
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)/C=C/Br
InChI
InChI=1S/C11H16BrN2O15P3/c12-2-1-5-3-14(11(18)13-9(5)17)10-8(16)7(15)6(27-10)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-3,6-8,10,15-16H,4H2,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/b2-1+/t6-,7-,8+,10-/m1/s1
InChIKey
JNMYFIFJJZAASP-HQNLTJAPSA-N
Compound name
[[(2R,3S,4S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

587.8947 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.90198 204.7
[M+Na]+ 610.88392 208.5
[M-H]- 586.88742 202.4
[M+NH4]+ 605.92852 204.6
[M+K]+ 626.85786 202.5
[M+H-H2O]+ 570.89196 192.4
[M+HCOO]- 632.89290 207.3
[M+CH3COO]- 646.90855 232.5
[M+Na-2H]- 608.86937 206.7
[M]+ 587.89415 192.0
[M]- 587.89525 192.0
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