CID 493842

1-(3-azido-3-deoxy-2-o,3-c-methylene-5-o-(2-oxo-4h-1,3,2-benzodioxaphosphorin-2-yl)-.beta.-d-arabinofuranosyl)thymine

Structural Information

Molecular Formula
C18H18N5O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@](CO3)([C@H](O2)COP4(=O)OCC5=CC=CC=C5O4)N=[N+]=[N-]
InChI
InChI=1S/C18H18N5O8P/c1-10-6-23(17(25)20-15(10)24)16-14-18(9-27-14,21-22-19)13(30-16)8-29-32(26)28-7-11-4-2-3-5-12(11)31-32/h2-6,13-14,16H,7-9H2,1H3,(H,20,24,25)/t13-,14+,16-,18+,32?/m1/s1
InChIKey
OKYMFZRGXQLHHG-MFNSLQAVSA-N
Compound name
1-[(1S,2S,4R,5R)-1-azido-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-3,6-dioxabicyclo[3.2.0]heptan-4-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.0893 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.09658 192.7
[M+Na]+ 486.07852 196.2
[M-H]- 462.08202 203.3
[M+NH4]+ 481.12312 192.9
[M+K]+ 502.05246 197.7
[M+H-H2O]+ 446.08656 179.3
[M+HCOO]- 508.08750 213.2
[M+CH3COO]- 522.10315 234.3
[M+Na-2H]- 484.06397 200.9
[M]+ 463.08875 203.1
[M]- 463.08985 203.1
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.