CID 3007216

127880-86-8

Structural Information

Molecular Formula
C12H14N6O3
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)N)N)C#N
InChI
InChI=1S/C12H14N6O3/c13-1-5-2-18(11-7(5)10(15)16-4-17-11)12-8(14)9(20)6(3-19)21-12/h2,4,6,8-9,12,19-20H,3,14H2,(H2,15,16,17)/t6-,8+,9-,12-/m1/s1
InChIKey
FLFLUOVFVHRXJX-IQEPQDSISA-N
Compound name
4-amino-7-[(2R,3S,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

290.11273 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12001 163.5
[M+Na]+ 313.10195 174.4
[M-H]- 289.10545 164.1
[M+NH4]+ 308.14655 174.5
[M+K]+ 329.07589 170.0
[M+H-H2O]+ 273.10999 148.7
[M+HCOO]- 335.11093 178.0
[M+CH3COO]- 349.12658 172.4
[M+Na-2H]- 311.08740 163.6
[M]+ 290.11218 157.2
[M]- 290.11328 157.2
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.