CID 477072

Di-azt-5',5'-p1,p2-pyrophosphate

Structural Information

Molecular Formula
C20H26N10O13P2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)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/C20H26N10O13P2/c1-9-5-29(19(33)23-17(9)31)15-3-11(25-27-21)13(41-15)7-39-44(35,36)43-45(37,38)40-8-14-12(26-28-22)4-16(42-14)30-6-10(2)18(32)24-20(30)34/h5-6,11-16H,3-4,7-8H2,1-2H3,(H,35,36)(H,37,38)(H,23,31,33)(H,24,32,34)/t11-,12+,13+,14-,15+,16-
InChIKey
LWLBJOABOJJVHB-ZMLDCZPUSA-N
Compound name
[[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.1156 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.12288 231.9
[M+Na]+ 699.10482 235.5
[M-H]- 675.10832 231.3
[M+NH4]+ 694.14942 235.2
[M+K]+ 715.07876 235.9
[M+H-H2O]+ 659.11286 222.1
[M+HCOO]- 721.11380 236.9
[M+CH3COO]- 735.12945 263.5
[M+Na-2H]- 697.09027 256.6
[M]+ 676.11505 260.6
[M]- 676.11615 260.6
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.