CID 123645

2-azidoadenosine 5'-triphosphate

Structural Information

Molecular Formula
C10H15N8O13P3
SMILES
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=[N+]=[N-])N
InChI
InChI=1S/C10H15N8O13P3/c11-7-4-8(15-10(14-7)16-17-12)18(2-13-4)9-6(20)5(19)3(29-9)1-28-33(24,25)31-34(26,27)30-32(21,22)23/h2-3,5-6,9,19-20H,1H2,(H,24,25)(H,26,27)(H2,11,14,15)(H2,21,22,23)/t3-,5-,6-,9-/m1/s1
InChIKey
QYNPRLMHSGVWIX-UUOKFMHZSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

68
Patents

547.99713 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.00441 199.2
[M+Na]+ 570.98635 204.7
[M+NH4]+ 566.03095 201.6
[M+K]+ 586.96029 202.3
[M-H]- 546.98985 195.0
[M+Na-2H]- 568.97180 199.4
[M]+ 547.99658 199.3
[M]- 547.99768 199.3
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

patents stripe