CID 135413566

Vicine

Structural Information

Molecular Formula
C10H16N4O7
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(N=C(NC2=O)N)N)O)O)O)O
InChI
InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1
InChIKey
KGNGTSCIQCLKEH-SYCVNHKBSA-N
Compound name
2,4-diamino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

69
References

613
Patents

304.1019 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10918 168.9
[M+Na]+ 327.09112 175.9
[M-H]- 303.09462 167.4
[M+NH4]+ 322.13572 175.7
[M+K]+ 343.06506 173.3
[M+H-H2O]+ 287.09916 160.7
[M+HCOO]- 349.10010 181.1
[M+CH3COO]- 363.11575 200.5
[M+Na-2H]- 325.07657 168.4
[M]+ 304.10135 163.9
[M]- 304.10245 163.9
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

patents stripe