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]+ 385.12886 183.3
[M+Na]+ 407.11080 189.9
[M-H]- 383.11430 182.2
[M+NH4]+ 402.15540 190.1
[M+K]+ 423.08474 186.0
[M+H-H2O]+ 367.11884 176.8
[M+HCOO]- 429.11978 190.9
[M+CH3COO]- 443.13543 214.1
[M+Na-2H]- 405.09625 179.7
[M]+ 384.12103 183.6
[M]- 384.12213 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.