CID 10651686

Pisodapt

Structural Information

Molecular Formula
C20H27N7O13P2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3[C@@H](CO[C@@H]3COP(=O)(O)O)N4C=NC5=C(N=CN=C54)N)O
InChI
InChI=1S/C20H27N7O13P2/c1-9-3-26(20(30)25-19(9)29)14-2-11(28)12(39-14)5-38-42(34,35)40-16-10(4-36-13(16)6-37-41(31,32)33)27-8-24-15-17(21)22-7-23-18(15)27/h3,7-8,10-14,16,28H,2,4-6H2,1H3,(H,34,35)(H2,21,22,23)(H,25,29,30)(H2,31,32,33)/t10-,11+,12-,13-,14-,16+/m1/s1
InChIKey
LPEVFTALOHHUMN-RZTQCUEVSA-N
Compound name
[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.1142 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.12148 219.8
[M+Na]+ 658.10342 224.5
[M-H]- 634.10692 212.5
[M+NH4]+ 653.14802 219.2
[M+K]+ 674.07736 222.5
[M+H-H2O]+ 618.11146 205.4
[M+HCOO]- 680.11240 221.2
[M+CH3COO]- 694.12805 225.5
[M+Na-2H]- 656.08887 208.8
[M]+ 635.11365 216.8
[M]- 635.11475 216.8
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.