CID 15955043

2-(4-amino-5-diaminomethyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol

Structural Information

Molecular Formula
C12H16N6O4
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N)C(=N)N
InChI
InChI=1S/C12H16N6O4/c13-9(14)4-1-18(11-6(4)10(15)16-3-17-11)12-8(21)7(20)5(2-19)22-12/h1,3,5,7-8,12,19-21H,2H2,(H3,13,14)(H2,15,16,17)/t5-,7-,8+,12-/m1/s1
InChIKey
IKRPOTKBQWDNIA-GVYNHYCVSA-N
Compound name
4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.1233 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13058 167.8
[M+Na]+ 331.11252 176.1
[M-H]- 307.11602 169.8
[M+NH4]+ 326.15712 179.0
[M+K]+ 347.08646 172.8
[M+H-H2O]+ 291.12056 160.4
[M+HCOO]- 353.12150 185.1
[M+CH3COO]- 367.13715 207.3
[M+Na-2H]- 329.09797 167.8
[M]+ 308.12275 165.1
[M]- 308.12385 165.1
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.