CID 135446835

[5-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate hydrate

Structural Information

Molecular Formula
C9H13N5O8P2
SMILES
C1C(COP(O1)OP(=O)(O)O)OCN2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C9H13N5O8P2/c10-9-12-7-6(8(15)13-9)11-3-14(7)4-19-5-1-20-23(21-2-5)22-24(16,17)18/h3,5H,1-2,4H2,(H2,16,17,18)(H3,10,12,13,15)
InChIKey
MEPBPRBOEWIBPN-UHFFFAOYSA-N
Compound name
[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.02393 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.03121 180.8
[M+Na]+ 404.01315 186.1
[M-H]- 380.01665 178.5
[M+NH4]+ 399.05775 184.5
[M+K]+ 419.98709 187.3
[M+H-H2O]+ 364.02119 167.0
[M+HCOO]- 426.02213 202.1
[M+CH3COO]- 440.03778 211.5
[M+Na-2H]- 401.99860 180.7
[M]+ 381.02338 181.7
[M]- 381.02448 181.7
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.