CID 135491477

2-amino-7-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-sulfanyl-3,5-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione

Structural Information

Molecular Formula
C11H14N4O6S
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)C(C3=C2N=C(NC3=O)N)S)O)O)O
InChI
InChI=1S/C11H14N4O6S/c12-11-13-7-3(8(19)14-11)6(22)9(20)15(7)10-5(18)4(17)2(1-16)21-10/h2,4-6,10,16-18,22H,1H2,(H3,12,13,14,19)/t2-,4-,5-,6?,10-/m1/s1
InChIKey
RGBFJVRXYWOCSU-HSEJMWGJSA-N
Compound name
2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanyl-3,5-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.06342 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07070 172.3
[M+Na]+ 353.05264 182.2
[M-H]- 329.05614 173.0
[M+NH4]+ 348.09724 183.7
[M+K]+ 369.02658 178.3
[M+H-H2O]+ 313.06068 167.7
[M+HCOO]- 375.06162 180.7
[M+CH3COO]- 389.07727 202.1
[M+Na-2H]- 351.03809 168.1
[M]+ 330.06287 173.0
[M]- 330.06397 173.0
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.