CID 131770021

Clofarabind-5'-monophosphate

Structural Information

Molecular Formula
C10H12ClFN5O6P
SMILES
C1=NC2=C(N=C(N=C2N1[C@@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(O)O)O)F)Cl)N
InChI
InChI=1S/C10H12ClFN5O6P/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(18)3(23-9)1-22-24(19,20)21/h2-4,6,9,18H,1H2,(H2,13,15,16)(H2,19,20,21)/t3-,4-,6-,9-/m0/s1
InChIKey
JEJRVFQHFJDNJN-CQOARYKOSA-N
Compound name
[(2S,3S,4S,5S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

383.01978 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.02706 176.3
[M+Na]+ 406.00900 183.8
[M+NH4]+ 401.05360 177.9
[M+K]+ 421.98294 188.0
[M-H]- 382.01250 173.2
[M+Na-2H]- 403.99445 175.4
[M]+ 383.01923 175.9
[M]- 383.02033 175.9
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

patents stripe