CID 513047

3-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-(3-phenylsulfanyl-propyl)-3h-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C20H22N2O5S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)CCCSC4=CC=CC=C4)CO)O
InChI
InChI=1S/C20H22N2O5S/c23-12-17-16(24)10-18(27-17)22-11-13-9-14(26-19(13)21-20(22)25)5-4-8-28-15-6-2-1-3-7-15/h1-3,6-7,9,11,16-18,23-24H,4-5,8,10,12H2/t16-,17+,18+/m0/s1
InChIKey
ANIGDWJAXGRIFQ-RCCFBDPRSA-N
Compound name
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylsulfanylpropyl)furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.12494 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13222 191.8
[M+Na]+ 425.11416 201.4
[M-H]- 401.11766 200.1
[M+NH4]+ 420.15876 201.8
[M+K]+ 441.08810 197.9
[M+H-H2O]+ 385.12220 185.4
[M+HCOO]- 447.12314 204.9
[M+CH3COO]- 461.13879 202.0
[M+Na-2H]- 423.09961 190.1
[M]+ 402.12439 199.0
[M]- 402.12549 199.0
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.