CID 135429971

Nsc628723

Structural Information

Molecular Formula
C12H17N5O7
SMILES
COC1=NC2=C(C(=O)N1)N=C(N2[C@@H]3[C@@H]([C@H]([C@H]([C@@H](O3)CO)O)O)O)N
InChI
InChI=1S/C12H17N5O7/c1-23-12-15-8-4(9(22)16-12)14-11(13)17(8)10-7(21)6(20)5(19)3(2-18)24-10/h3,5-7,10,18-21H,2H2,1H3,(H2,13,14)(H,15,16,22)/t3-,5-,6-,7+,10-/m0/s1
InChIKey
XEVQFEHJYUJYFP-BYMYQPSZSA-N
Compound name
8-amino-2-methoxy-9-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1128 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.12008 178.6
[M+Na]+ 366.10202 188.2
[M-H]- 342.10552 176.9
[M+NH4]+ 361.14662 184.8
[M+K]+ 382.07596 184.6
[M+H-H2O]+ 326.11006 170.6
[M+HCOO]- 388.11100 188.9
[M+CH3COO]- 402.12665 205.8
[M+Na-2H]- 364.08747 178.4
[M]+ 343.11225 178.4
[M]- 343.11335 178.4
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.