CID 135857563

Chebi:141576

Structural Information

Molecular Formula
C12H16N5O10P
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)NC(C=O)O
InChI
InChI=1S/C12H16N5O10P/c18-1-5(19)14-12-15-9-6(10(22)16-12)13-3-17(9)11-8(21)7(20)4(27-11)2-26-28(23,24)25/h1,3-5,7-8,11,19-21H,2H2,(H2,23,24,25)(H2,14,15,16,22)/t4-,5?,7-,8-,11-/m1/s1
InChIKey
BVTOKVVYWXWDHK-VXSOYKKHSA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-[(1-hydroxy-2-oxoethyl)amino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.06348 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.07076 185.2
[M+Na]+ 444.05270 190.0
[M-H]- 420.05620 181.7
[M+NH4]+ 439.09730 188.5
[M+K]+ 460.02664 190.2
[M+H-H2O]+ 404.06074 176.0
[M+HCOO]- 466.06168 199.6
[M+CH3COO]- 480.07733 215.5
[M+Na-2H]- 442.03815 184.2
[M]+ 421.06293 186.7
[M]- 421.06403 186.7
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.