Chemical Components in the PDB

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H26 : Summary

Code

H26

One-letter code

X

Molecule name

{2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 {2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid
OpenEye OEToolkits 1.5.0 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid

Formula

C9 H13 N4 O5 P

Formal charge

0

Molecular weight

288.197 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)CCOCCn1c2N=CNC(=O)c2nc1
SMILES CACTVS 3.341 O[P](O)(=O)CCOCCn1cnc2C(=O)NC=Nc12
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1CCOCCP(=O)(O)O)N=CNC2=O
Canonical SMILES CACTVS 3.341 O[P](O)(=O)CCOCCn1cnc2C(=O)NC=Nc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1CCOCCP(=O)(O)O)N=CNC2=O

IUPAC InChI

InChI=1S/C9H13N4O5P/c14-9-7-8(10-5-11-9)13(6-12-7)1-2-18-3-4-19(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)

IUPAC InChI key

ARUATFPHVPUVFJ-UHFFFAOYSA-N
H26

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-04

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned