CID 3009350

1-[(2r,4s,5s)-4-(5-amino-2-methyl-2h-1,2,4-triazol-3-ylamino)-5-hydroxymethyl-tetrahydro-furan-2-yl]-5-methyl-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C13H19N7O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC3=NC(=NN3C)N
InChI
InChI=1S/C13H19N7O4/c1-6-4-20(13(23)16-10(6)22)9-3-7(8(5-21)24-9)15-12-17-11(14)18-19(12)2/h4,7-9,21H,3,5H2,1-2H3,(H,16,22,23)(H3,14,15,17,18)/t7-,8+,9+/m0/s1
InChIKey
OTTGXWZKAJAHKC-DJLDLDEBSA-N
Compound name
1-[(2R,4S,5S)-4-[(5-amino-2-methyl-1,2,4-triazol-3-yl)amino]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.14984 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.15712 179.0
[M+Na]+ 360.13906 188.5
[M-H]- 336.14256 182.5
[M+NH4]+ 355.18366 186.5
[M+K]+ 376.11300 184.2
[M+H-H2O]+ 320.14710 169.5
[M+HCOO]- 382.14804 195.5
[M+CH3COO]- 396.16369 211.4
[M+Na-2H]- 358.12451 177.0
[M]+ 337.14929 178.3
[M]- 337.15039 178.3
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.