CID 135566413

Tert-butyl [(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate

Structural Information

Molecular Formula
C12H17N5O3
SMILES
CC(C)(C)OC(=O)NCC1=CNC2=C1C(=O)NC(=N2)N
InChI
InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)
InChIKey
RXVQMCMIOHBKNE-UHFFFAOYSA-N
Compound name
tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.13315 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14043 164.6
[M+Na]+ 302.12237 173.6
[M-H]- 278.12587 163.5
[M+NH4]+ 297.16697 177.8
[M+K]+ 318.09631 169.3
[M+H-H2O]+ 262.13041 157.3
[M+HCOO]- 324.13135 183.0
[M+CH3COO]- 338.14700 198.1
[M+Na-2H]- 300.10782 169.6
[M]+ 279.13260 164.6
[M]- 279.13370 164.6
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.