CID 476129

(2s,3s,4r,5r)-3-[[2-amino-3-(2-aminopyrimidin-4-yl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C17H20N10O5
SMILES
C1=CN=C(N=C1CC(C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N)N
InChI
InChI=1S/C17H20N10O5/c18-7(3-6-1-2-21-17(20)25-6)14(29)26-8-10(28)15(32-11(8)16(30)31)27-5-24-9-12(19)22-4-23-13(9)27/h1-2,4-5,7-8,10-11,15,28H,3,18H2,(H,26,29)(H,30,31)(H2,19,22,23)(H2,20,21,25)/t7?,8-,10+,11-,15+/m0/s1
InChIKey
JBDZJPYSVSDLRK-KQUGHMINSA-N
Compound name
(2S,3S,4R,5R)-3-[[2-amino-3-(2-aminopyrimidin-4-yl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.1618 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.16908 196.2
[M+Na]+ 467.15102 202.0
[M-H]- 443.15452 199.7
[M+NH4]+ 462.19562 197.3
[M+K]+ 483.12496 199.3
[M+H-H2O]+ 427.15906 186.3
[M+HCOO]- 489.16000 209.7
[M+CH3COO]- 503.17565 202.4
[M+Na-2H]- 465.13647 195.4
[M]+ 444.16125 194.4
[M]- 444.16235 194.4
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.