CID 454934

D4at 5',5-opo3h2

Structural Information

Molecular Formula
C20H24N7O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)CO)OP(=O)(O)OC[C@@H]3C=C[C@@H](O3)N4C=NC5=C(N=CN=C54)N
InChI
InChI=1S/C20H24N7O9P/c1-10-5-26(20(30)25-19(10)29)15-4-12(13(6-28)35-15)36-37(31,32)33-7-11-2-3-14(34-11)27-9-24-16-17(21)22-8-23-18(16)27/h2-3,5,8-9,11-15,28H,4,6-7H2,1H3,(H,31,32)(H2,21,22,23)(H,25,29,30)/t11-,12?,13+,14+,15+/m0/s1
InChIKey
CXTNZCDGXJTUQK-OKMQTDMMSA-N
Compound name
[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

537.1373 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.14458 213.8
[M+Na]+ 560.12652 219.0
[M-H]- 536.13002 219.4
[M+NH4]+ 555.17112 211.8
[M+K]+ 576.10046 219.2
[M+H-H2O]+ 520.13456 203.2
[M+HCOO]- 582.13550 228.0
[M+CH3COO]- 596.15115 242.3
[M+Na-2H]- 558.11197 199.9
[M]+ 537.13675 217.5
[M]- 537.13785 217.5
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.