CID 122173097

(2r,3s,4s,5s)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

Structural Information

Molecular Formula
C16H22ClN5O4
SMILES
C[C@@]1([C@H]([C@@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)NC4CCCC4)CO)O)O
InChI
InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)/t9-,11-,14+,16-/m0/s1
InChIKey
MMPAUXMIDJWGFO-BFHKRMIJSA-N
Compound name
(2R,3S,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.13602 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14330 184.3
[M+Na]+ 406.12524 193.1
[M-H]- 382.12874 188.5
[M+NH4]+ 401.16984 196.5
[M+K]+ 422.09918 188.7
[M+H-H2O]+ 366.13328 177.0
[M+HCOO]- 428.13422 193.7
[M+CH3COO]- 442.14987 193.3
[M+Na-2H]- 404.11069 181.8
[M]+ 383.13547 185.8
[M]- 383.13657 185.8
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.