CID 13872444

2-amino-4-[[5-(7-amino-2h-pyrazolo[4,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

Structural Information

Molecular Formula
C14H20N6O5S
SMILES
C1=NC2=C(NN=C2C(=N1)N)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O
InChI
InChI=1S/C14H20N6O5S/c15-5(14(23)24)1-2-26-3-6-10(21)11(22)12(25-6)8-7-9(20-19-8)13(16)18-4-17-7/h4-6,10-12,21-22H,1-3,15H2,(H,19,20)(H,23,24)(H2,16,17,18)
InChIKey
IRJBTFARPMCXJX-UHFFFAOYSA-N
Compound name
2-amino-4-[[5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.12158 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.128856 183.3
[M+Na]+ 407.110798 189.9
[M-H]- 383.114304 182.2
[M+NH4]+ 402.155403 190.1
[M+K]+ 423.084738 186.0
[M+H-H2O]+ 367.118840 176.8
[M+HCOO]- 429.119781 190.9
[M+CH3COO]- 443.135431 214.1
[M+Na-2H]- 405.096246 179.7
[M]+ 384.12103142 183.6
[M]- 384.12212858 183.6
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.