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]+ 403.132216 191.8
[M+Na]+ 425.114158 201.4
[M-H]- 401.117664 200.1
[M+NH4]+ 420.158763 201.8
[M+K]+ 441.088098 197.9
[M+H-H2O]+ 385.122200 185.4
[M+HCOO]- 447.123141 204.9
[M+CH3COO]- 461.138791 202.0
[M+Na-2H]- 423.099606 190.1
[M]+ 402.12439142 199.0
[M]- 402.12548858 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

literature stripe

Patent stripe

No patent data available for this compound.