CID 452483

7-nh2co-8-mes-7-deaza-acycloa

Structural Information

Molecular Formula
C12H17N5O4S
SMILES
CSC1=C(C2=C(N=CN=C2N1COC(CO)CO)N)C(=O)N
InChI
InChI=1S/C12H17N5O4S/c1-22-12-8(10(14)20)7-9(13)15-4-16-11(7)17(12)5-21-6(2-18)3-19/h4,6,18-19H,2-3,5H2,1H3,(H2,14,20)(H2,13,15,16)
InChIKey
JMVZSBHVPKVTLV-UHFFFAOYSA-N
Compound name
4-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-6-methylsulfanylpyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

327.10013 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10741 170.7
[M+Na]+ 350.08935 179.1
[M-H]- 326.09285 169.0
[M+NH4]+ 345.13395 182.2
[M+K]+ 366.06329 175.0
[M+H-H2O]+ 310.09739 163.5
[M+HCOO]- 372.09833 184.0
[M+CH3COO]- 386.11398 208.1
[M+Na-2H]- 348.07480 170.3
[M]+ 327.09958 174.8
[M]- 327.10068 174.8
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.