CID 501535

6-chloro-3'-deoxyguanosine-5'-triphosphate

Structural Information

Molecular Formula
C10H15ClN5O12P3
SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(N=C3Cl)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C10H15ClN5O12P3/c11-7-6-8(15-10(12)14-7)16(3-13-6)9-5(17)1-4(26-9)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-5,9,17H,1-2H2,(H,21,22)(H,23,24)(H2,12,14,15)(H2,18,19,20)/t4-,5+,9+/m0/s1
InChIKey
JUVXMUFMRVSWLA-OBXARNEKSA-N
Compound name
[[(2S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.96185 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.96913 185.8
[M+Na]+ 547.95107 191.6
[M-H]- 523.95457 180.7
[M+NH4]+ 542.99567 185.8
[M+K]+ 563.92501 187.5
[M+H-H2O]+ 507.95911 171.7
[M+HCOO]- 569.96005 188.8
[M+CH3COO]- 583.97570 231.9
[M+Na-2H]- 545.93652 179.7
[M]+ 524.96130 176.8
[M]- 524.96240 176.8
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.