CID 12114788

(2r,3s,5r)-5-(6-aminopurin-9-yl)-2-[[2-naphthylmethoxy(sulfanyl)phosphoryl]oxymethyl]tetrahydrofuran-3-ol

Structural Information

Molecular Formula
C21H22N5O5PS
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OCC4=CC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C21H22N5O5PS/c22-20-19-21(24-11-23-20)26(12-25-19)18-8-16(27)17(31-18)10-30-32(28,33)29-9-13-5-6-14-3-1-2-4-15(14)7-13/h1-7,11-12,16-18,27H,8-10H2,(H,28,33)(H2,22,23,24)/t16-,17+,18+,32?/m0/s1
InChIKey
NFXIYCPUERUPJW-WBIAOBKSSA-N
Compound name
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(naphthalen-2-ylmethoxy)phosphinothioyl]oxymethyl]oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

487.10794 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.11522 205.0
[M+Na]+ 510.09716 211.9
[M-H]- 486.10066 209.3
[M+NH4]+ 505.14176 210.1
[M+K]+ 526.07110 208.4
[M+H-H2O]+ 470.10520 194.6
[M+HCOO]- 532.10614 219.2
[M+CH3COO]- 546.12179 212.0
[M+Na-2H]- 508.08261 203.1
[M]+ 487.10739 208.9
[M]- 487.10849 208.9
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

No patent data available for this compound.