CID 453823

3'-n-cyanoguanidino-3'-deoxythymidine

Structural Information

Molecular Formula
C12H16N6O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=C(N)NC#N
InChI
InChI=1S/C12H16N6O4/c1-6-3-18(12(21)17-10(6)20)9-2-7(8(4-19)22-9)16-11(14)15-5-13/h3,7-9,19H,2,4H2,1H3,(H3,14,15,16)(H,17,20,21)/t7-,8+,9+/m0/s1
InChIKey
CFOAZGXWSMISJZ-DJLDLDEBSA-N
Compound name
1-cyano-2-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1233 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13058 170.7
[M+Na]+ 331.11252 178.5
[M-H]- 307.11602 172.6
[M+NH4]+ 326.15712 179.8
[M+K]+ 347.08646 176.2
[M+H-H2O]+ 291.12056 154.9
[M+HCOO]- 353.12150 187.0
[M+CH3COO]- 367.13715 218.0
[M+Na-2H]- 329.09797 170.7
[M]+ 308.12275 162.8
[M]- 308.12385 162.8
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.