CID 498359

Nsc626558

Structural Information

Molecular Formula
C10H15ClN5O11P3
SMILES
C1C[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=C(N=C32)Cl)N
InChI
InChI=1S/C10H15ClN5O11P3/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(25-6)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h4-6H,1-3H2,(H,20,21)(H,22,23)(H2,12,14,15)(H2,17,18,19)/t5-,6+/m1/s1
InChIKey
MYGDYHZJOGQZCS-RITPCOANSA-N
Compound name
[[(2R,5S)-5-(6-amino-2-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.96695 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.97423 192.2
[M+Na]+ 531.95617 194.6
[M-H]- 507.95967 188.8
[M+NH4]+ 527.00077 194.2
[M+K]+ 547.93011 198.6
[M+H-H2O]+ 491.96421 179.5
[M+HCOO]- 553.96515 212.1
[M+CH3COO]- 567.98080 229.6
[M+Na-2H]- 529.94162 177.2
[M]+ 508.96640 175.4
[M]- 508.96750 175.4
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.