CID 452257

Azt-po3(ch3)-azt

Structural Information

Molecular Formula
C21H27N10O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(C)OC[C@H]3[C@@H](C[C@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-])N=[N+]=[N-]
InChI
InChI=1S/C21H27N10O9P/c1-10-6-30(20(34)24-18(10)32)16-4-12(26-28-22)14(39-16)8-37-41(3,36)38-9-15-13(27-29-23)5-17(40-15)31-7-11(2)19(33)25-21(31)35/h6-7,12-17H,4-5,8-9H2,1-3H3,(H,24,32,34)(H,25,33,35)/t12-,13+,14+,15-,16+,17-,41?
InChIKey
SGSGYWXHZVOHIO-VQBKXICFSA-N
Compound name
1-[(2S,4R,5R)-4-azido-5-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

594.17 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.17728 228.6
[M+Na]+ 617.15922 232.7
[M-H]- 593.16272 226.6
[M+NH4]+ 612.20382 232.1
[M+K]+ 633.13316 232.9
[M+H-H2O]+ 577.16726 218.5
[M+HCOO]- 639.16820 233.8
[M+CH3COO]- 653.18385 256.0
[M+Na-2H]- 615.14467 254.6
[M]+ 594.16945 263.2
[M]- 594.17055 263.2
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