CID 9567714

3'-azido-3'-deoxythymidine 5'-.alpha.-p-borano-.beta.,.gamma.-imidotriphosphate

Structural Information

Molecular Formula
C10H16BN6O11P3
SMILES
[B-][P@](=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(NP(=O)(O)O)O
InChI
InChI=1S/C10H16BN6O11P3/c1-5-3-17(10(19)13-9(5)18)8-2-6(14-15-12)7(27-8)4-26-29(11,20)28-31(24,25)16-30(21,22)23/h3,6-8H,2,4H2,1H3,(H,13,18,19)(H4,16,21,22,23,24,25)/q-1/t6-,7+,8+,29-/m0/s1
InChIKey
UBHXZAWPIHFFFP-XYIXNOQGSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.0183 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.02558 223.1
[M+Na]+ 523.00752 234.7
[M-H]- 499.01102 235.3
[M+NH4]+ 518.05212 229.4
[M+K]+ 538.98146 220.7
[M+H-H2O]+ 483.01556 189.1
[M+HCOO]- 545.01650 250.8
[M+CH3COO]- 559.03215 228.5
[M+Na-2H]- 520.99297 219.6
[M]+ 500.01775 210.3
[M]- 500.01885 210.3
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.