CID 5276734

Chembl192854

Structural Information

Molecular Formula
C10H14N5O7P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)OCP(=O)(O)O)O)O)N
InChI
InChI=1S/C10H14N5O7P/c11-7-4-8(13-1-12-7)15(2-14-4)9-5(16)6(17)10(22-9)21-3-23(18,19)20/h1-2,5-6,9-10,16-17H,3H2,(H2,11,12,13)(H2,18,19,20)/t5-,6+,9-,10+/m1/s1
InChIKey
YUEJKBVVAVWOQS-FXUQCPSJSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

347.06308 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.07036 172.7
[M+Na]+ 370.05230 180.0
[M-H]- 346.05580 171.0
[M+NH4]+ 365.09690 180.7
[M+K]+ 386.02624 179.3
[M+H-H2O]+ 330.06034 163.2
[M+HCOO]- 392.06128 190.6
[M+CH3COO]- 406.07693 203.9
[M+Na-2H]- 368.03775 172.5
[M]+ 347.06253 173.7
[M]- 347.06363 173.7
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

patents stripe