CID 506018

Hpmpapp

Structural Information

Molecular Formula
C9H16N5O11P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)C[C@@H](CO)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
InChI
InChI=1S/C9H16N5O11P3/c10-8-7-9(12-3-11-8)14(4-13-7)1-6(2-15)23-5-26(16,17)24-28(21,22)25-27(18,19)20/h3-4,6,15H,1-2,5H2,(H,16,17)(H,21,22)(H2,10,11,12)(H2,18,19,20)/t6-/m0/s1
InChIKey
PWOUZUMUDRJKJO-LURJTMIESA-N
Compound name
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.00592 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.01320 192.3
[M+Na]+ 485.99514 193.3
[M-H]- 461.99864 182.6
[M+NH4]+ 481.03974 193.8
[M+K]+ 501.96908 196.9
[M+H-H2O]+ 446.00318 178.2
[M+HCOO]- 508.00412 216.0
[M+CH3COO]- 522.01977 222.0
[M+Na-2H]- 483.98059 183.0
[M]+ 463.00537 195.4
[M]- 463.00647 195.4
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.