CID 145459096

Cpg

Structural Information

Molecular Formula
C21H29N8O10P
SMILES
C1[C@@H]([C@H]([C@H]([C@@H]1N2C=CC(=NC2=O)N)O)OP(=O)(O)OC[C@H]3C[C@H]([C@@H]([C@@H]3O)O)N4C=NC5=C4N=C(NC5=O)N)CO
InChI
InChI=1S/C21H29N8O10P/c22-12-1-2-28(21(35)25-12)11-3-8(5-30)17(16(11)33)39-40(36,37)38-6-9-4-10(15(32)14(9)31)29-7-24-13-18(29)26-20(23)27-19(13)34/h1-2,7-11,14-17,30-33H,3-6H2,(H,36,37)(H2,22,25,35)(H3,23,26,27,34)/t8-,9-,10-,11-,14-,15+,16+,17-/m1/s1
InChIKey
IUQGBHRJUZETOZ-BBSMBACJSA-N
Compound name
[(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.17444 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.18172 220.9
[M+Na]+ 607.16366 226.6
[M-H]- 583.16716 211.7
[M+NH4]+ 602.20826 220.4
[M+K]+ 623.13760 224.9
[M+H-H2O]+ 567.17170 202.3
[M+HCOO]- 629.17264 222.3
[M+CH3COO]- 643.18829 226.4
[M+Na-2H]- 605.14911 213.1
[M]+ 584.17389 223.9
[M]- 584.17499 223.9
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.