CID 493834

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

Structural Information

Molecular Formula
C18H18N5O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H](C(O2)(CO3)COP4(=O)OCC5=CC=CC=C5O4)N=[N+]=[N-]
InChI
InChI=1S/C18H18N5O8P/c1-10-6-23(17(25)20-15(10)24)16-13-14(21-22-19)18(30-16,8-27-13)9-29-32(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
SNMQMSKDPROSAV-MHTGVLLLSA-N
Compound name
1-[(3R,4R,7S)-7-azido-1-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-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 194.7
[M+Na]+ 486.07852 200.7
[M-H]- 462.08202 205.0
[M+NH4]+ 481.12312 203.5
[M+K]+ 502.05246 198.0
[M+H-H2O]+ 446.08656 188.6
[M+HCOO]- 508.08750 216.6
[M+CH3COO]- 522.10315 231.9
[M+Na-2H]- 484.06397 202.9
[M]+ 463.08875 197.6
[M]- 463.08985 197.6
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.