CID 491797

2-(4-azidophenacy)-thio-1, 2'-deoxyadenosine 5'-triphosphate

Structural Information

Molecular Formula
C18H23N8O13P3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3N)SCC(=O)C4=CC=C(C=C4)N=[N+]=[N-])COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C18H23N8O13P3S/c19-16-15-17(23-18(22-16)43-7-12(28)9-1-3-10(4-2-9)24-25-20)26(8-21-15)14-5-11(27)13(37-14)6-36-41(32,33)39-42(34,35)38-40(29,30)31/h1-4,8,11,13-14,16,27H,5-7,19H2,(H,22,23)(H,32,33)(H,34,35)(H2,29,30,31)/t11-,13+,14+,16?/m0/s1
InChIKey
UNOMSSNXRLOUJF-QGSBQWRNSA-N
Compound name
[[(2R,3S,5R)-5-[6-amino-2-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-3,6-dihydropurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.0318 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.03908 230.5
[M+Na]+ 707.02102 237.3
[M-H]- 683.02452 228.9
[M+NH4]+ 702.06562 233.2
[M+K]+ 722.99496 234.8
[M+H-H2O]+ 667.02906 216.9
[M+HCOO]- 729.03000 235.0
[M+CH3COO]- 743.04565 259.4
[M+Na-2H]- 705.00647 239.9
[M]+ 684.03125 246.8
[M]- 684.03235 246.8
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.