CID 482119

Schembl29382612

Structural Information

Molecular Formula
C20H26N10O11P2
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=NC6=C(N=CN=C65)N)O
InChI
InChI=1S/C20H26N10O11P2/c21-17-15-19(25-5-23-17)29(7-27-15)13-1-9(31)11(39-13)3-38-43(35,36)41-10-2-14(40-12(10)4-37-42(32,33)34)30-8-28-16-18(22)24-6-26-20(16)30/h5-14,31H,1-4H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)(H2,32,33,34)
InChIKey
JOUSLTRAASCXCM-UHFFFAOYSA-N
Compound name
[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

116
Patents

644.1258 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.13308 219.1
[M+Na]+ 667.11502 224.7
[M-H]- 643.11852 209.2
[M+NH4]+ 662.15962 218.3
[M+K]+ 683.08896 225.2
[M+H-H2O]+ 627.12306 203.9
[M+HCOO]- 689.12400 220.2
[M+CH3COO]- 703.13965 224.2
[M+Na-2H]- 665.10047 201.2
[M]+ 644.12525 219.5
[M]- 644.12635 219.5
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.