CID 3007956

(5-(6-amino-purin-9-yl)-3-{[2-(6-amino-purin-7-yl)-ethoxymethyl]-hydroxy-phosphinoyloxy}-4-hydroxy-tetrahydro-furan-2-ylmethyl)-phosphonic acid

Structural Information

Molecular Formula
C18H24N10O9P2
SMILES
C1=NC(=C2C(=N1)N=CN2CCOCP(=O)(O)OC3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)CP(=O)(O)O)N
InChI
InChI=1S/C18H24N10O9P2/c19-14-10-17(24-5-21-14)28(7-25-10)18-12(29)13(9(36-18)3-38(30,31)32)37-39(33,34)8-35-2-1-27-6-26-16-11(27)15(20)22-4-23-16/h4-7,9,12-13,18,29H,1-3,8H2,(H,33,34)(H2,19,21,24)(H2,20,22,23)(H2,30,31,32)/t9-,12-,13?,18-/m1/s1
InChIKey
BQNYAYOJRBTQED-SUVFFGDJSA-N
Compound name
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-(6-aminopurin-7-yl)ethoxymethyl-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.1203 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.12758 217.9
[M+Na]+ 609.10952 224.2
[M-H]- 585.11302 206.6
[M+NH4]+ 604.15412 216.7
[M+K]+ 625.08346 219.6
[M+H-H2O]+ 569.11756 200.6
[M+HCOO]- 631.11850 218.7
[M+CH3COO]- 645.13415 222.9
[M+Na-2H]- 607.09497 200.4
[M]+ 586.11975 219.1
[M]- 586.12085 219.1
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.