CID 127260556

102185-47-7

Structural Information

Molecular Formula
C10H14BrN5O10P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NBr
InChI
InChI=1S/C10H14BrN5O10P2/c11-15-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(25-10)1-24-28(22,23)26-27(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,22,23)(H,12,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChIKey
XTRSHQZBAMAXJJ-KQYNXXCUSA-N
Compound name
[(2R,3S,4R,5R)-5-[6-(bromoamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.93994 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.94722 203.2
[M+Na]+ 527.92916 209.0
[M-H]- 503.93266 202.0
[M+NH4]+ 522.97376 208.0
[M+K]+ 543.90310 203.2
[M+H-H2O]+ 487.93720 197.0
[M+HCOO]- 549.93814 220.3
[M+CH3COO]- 563.95379 224.2
[M+Na-2H]- 525.91461 204.5
[M]+ 504.93939 222.5
[M]- 504.94049 222.5
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.