CID 135562715

Chebi:228271

Structural Information

Molecular Formula
C20H25N10O11P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)CO)O)O)O)N
InChI
InChI=1S/C20H25N10O11P/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(34)10(32)7(40-18)2-38-42(36,37)41-13-11(33)6(1-31)39-19(13)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKey
ZLNKIMYMVZHDPX-INFSMZHSSA-N
Compound name
[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

612.14417 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.15145 217.9
[M+Na]+ 635.13339 222.4
[M-H]- 611.13689 206.8
[M+NH4]+ 630.17799 216.9
[M+K]+ 651.10733 224.9
[M+H-H2O]+ 595.14143 203.6
[M+HCOO]- 657.14237 218.7
[M+CH3COO]- 671.15802 222.8
[M+Na-2H]- 633.11884 203.3
[M]+ 612.14362 221.4
[M]- 612.14472 221.4
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

patents stripe