CID 5276957

1-[3-c-ethynyl-4-c-(hydroxymethyl)-.beta.-d-erythropentofuranosyl]cytosine

Structural Information

Molecular Formula
C12H15N3O6
SMILES
C#C[C@@]1([C@H]([C@@H](OC1(CO)CO)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C12H15N3O6/c1-2-12(20)8(18)9(21-11(12,5-16)6-17)15-4-3-7(13)14-10(15)19/h1,3-4,8-9,16-18,20H,5-6H2,(H2,13,14,19)/t8-,9+,12-/m0/s1
InChIKey
SWHCJXMOSQCCGF-SBMIAAHKSA-N
Compound name
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.0961 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10338 162.3
[M+Na]+ 320.08532 173.3
[M-H]- 296.08882 160.7
[M+NH4]+ 315.12992 174.5
[M+K]+ 336.05926 168.9
[M+H-H2O]+ 280.09336 150.7
[M+HCOO]- 342.09430 172.2
[M+CH3COO]- 356.10995 200.6
[M+Na-2H]- 318.07077 164.2
[M]+ 297.09555 156.0
[M]- 297.09665 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.