CID 3009351

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

Structural Information

Molecular Formula
C12H17N7O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC3=NNC(=N3)N
InChI
InChI=1S/C12H17N7O4/c1-5-3-19(12(22)15-9(5)21)8-2-6(7(4-20)23-8)14-11-16-10(13)17-18-11/h3,6-8,20H,2,4H2,1H3,(H,15,21,22)(H4,13,14,16,17,18)/t6-,7+,8+/m0/s1
InChIKey
PECUYIXMJDWUNN-XLPZGREQSA-N
Compound name
1-[(2R,4S,5S)-4-[(5-amino-1H-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

323.13422 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.14150 173.6
[M+Na]+ 346.12344 182.2
[M-H]- 322.12694 175.6
[M+NH4]+ 341.16804 180.6
[M+K]+ 362.09738 177.4
[M+H-H2O]+ 306.13148 164.1
[M+HCOO]- 368.13242 189.0
[M+CH3COO]- 382.14807 182.4
[M+Na-2H]- 344.10889 172.5
[M]+ 323.13367 170.4
[M]- 323.13477 170.4
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.