CID 9575044

(2s,3s,4r,5r)-3-[[(2e)-2-(5-amino-2,3-dihydro-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-acetyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C16H20N10O6S
SMILES
CCO/N=C(\C1NSC(=N1)N)/C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O
InChI
InChI=1S/C16H20N10O6S/c1-2-31-24-7(11-23-16(18)33-25-11)13(28)22-5-8(27)14(32-9(5)15(29)30)26-4-21-6-10(17)19-3-20-12(6)26/h3-5,8-9,11,14,25,27H,2H2,1H3,(H2,18,23)(H,22,28)(H,29,30)(H2,17,19,20)/b24-7+/t5-,8+,9-,11?,14+/m0/s1
InChIKey
IDPIJCTYGIDEFM-KRWQCWGKSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2E)-2-(5-amino-2,3-dihydro-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]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

480.1288 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.13608 198.2
[M+Na]+ 503.11802 203.3
[M-H]- 479.12152 202.5
[M+NH4]+ 498.16262 200.8
[M+K]+ 519.09196 202.0
[M+H-H2O]+ 463.12606 191.4
[M+HCOO]- 525.12700 208.3
[M+CH3COO]- 539.14265 239.6
[M+Na-2H]- 501.10347 212.1
[M]+ 480.12825 199.6
[M]- 480.12935 199.6
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.