CID 476131

(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3-[[2-amino-3-(1h-pyrrol-3-yl)propanoyl]amino]-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C17H20N8O5
SMILES
C1=CNC=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
InChI
InChI=1S/C17H20N8O5/c18-8(3-7-1-2-20-4-7)15(27)24-9-11(26)16(30-12(9)17(28)29)25-6-23-10-13(19)21-5-22-14(10)25/h1-2,4-6,8-9,11-12,16,20,26H,3,18H2,(H,24,27)(H,28,29)(H2,19,21,22)/t8?,9-,11+,12-,16+/m0/s1
InChIKey
PDVAVQLADRTBSF-BGTDYQMFSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[2-amino-3-(1H-pyrrol-3-yl)propanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.15567 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16295 188.0
[M+Na]+ 439.14489 192.8
[M-H]- 415.14839 191.8
[M+NH4]+ 434.18949 193.0
[M+K]+ 455.11883 190.7
[M+H-H2O]+ 399.15293 179.6
[M+HCOO]- 461.15387 201.9
[M+CH3COO]- 475.16952 195.0
[M+Na-2H]- 437.13034 184.8
[M]+ 416.15512 185.9
[M]- 416.15622 185.9
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.