CID 498277

Chembl2068751

Structural Information

Molecular Formula
C9H15N6O12P3
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]
InChI
InChI=1S/C9H15N6O12P3/c10-7-1-2-15(9(16)12-7)8-3-5(13-14-11)6(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-6,8H,3-4H2,(H,20,21)(H,22,23)(H2,10,12,16)(H2,17,18,19)
InChIKey
KTLCZHWMPHUXRA-UHFFFAOYSA-N
Compound name
[[5-(4-amino-2-oxopyrimidin-1-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

491.9961 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.00338 193.0
[M+Na]+ 514.98532 197.4
[M-H]- 490.98882 191.8
[M+NH4]+ 510.02992 214.0
[M+K]+ 530.95926 195.1
[M+H-H2O]+ 474.99336 180.8
[M+HCOO]- 536.99430 237.1
[M+CH3COO]- 551.00995 228.9
[M+Na-2H]- 512.97077 209.6
[M]+ 491.99555 201.3
[M]- 491.99665 201.3
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.