CID 472596

Chembl3143199

Structural Information

Molecular Formula
C20H26N7O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-]
InChI
InChI=1S/C20H26N7O10P/c1-9-5-26(19(31)22-17(9)29)15-3-11(24-25-21)14(36-15)8-38(33,34)37-12-4-16(35-13(12)7-28)27-6-10(2)18(30)23-20(27)32/h5-6,11-16,28H,3-4,7-8H2,1-2H3,(H,33,34)(H,22,29,31)(H,23,30,32)/t11-,12-,13+,14+,15+,16+/m0/s1
InChIKey
RCLZNGCRPAPNCL-KPRKPIBOSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.1479 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.15518 217.2
[M+Na]+ 578.13712 221.3
[M-H]- 554.14062 212.8
[M+NH4]+ 573.18172 218.9
[M+K]+ 594.11106 219.8
[M+H-H2O]+ 538.14516 205.1
[M+HCOO]- 600.14610 221.0
[M+CH3COO]- 614.16175 245.0
[M+Na-2H]- 576.12257 230.5
[M]+ 555.14735 234.9
[M]- 555.14845 234.9
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.