CID 11686014

Pisodapu

Structural Information

Molecular Formula
C19H25N7O14P2
SMILES
C1[C@H]([C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)N4C=NC5=C(N=CN=C54)N
InChI
InChI=1S/C19H25N7O14P2/c20-16-12-17(22-6-21-16)26(7-23-12)8-3-36-10(5-37-41(31,32)33)15(8)40-42(34,35)38-4-9-13(28)14(29)18(39-9)25-2-1-11(27)24-19(25)30/h1-2,6-10,13-15,18,28-29H,3-5H2,(H,34,35)(H2,20,21,22)(H,24,27,30)(H2,31,32,33)/t8-,9-,10-,13-,14-,15+,18-/m1/s1
InChIKey
IKRRYXCUXRSDDG-AONHZOMNSA-N
Compound name
[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

637.09344 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.10072 218.7
[M+Na]+ 660.08266 223.0
[M-H]- 636.08616 211.2
[M+NH4]+ 655.12726 218.0
[M+K]+ 676.05660 221.8
[M+H-H2O]+ 620.09070 204.5
[M+HCOO]- 682.09164 220.0
[M+CH3COO]- 696.10729 224.3
[M+Na-2H]- 658.06811 207.6
[M]+ 637.09289 214.8
[M]- 637.09399 214.8
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

No patent data available for this compound.