Chemical Components in the PDB

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TFO : Summary

Code

TFO

One-letter code

A

Molecule name

[2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl}phosphonic acid
OpenEye OEToolkits 1.5.0 [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid

Formula

C9 H14 N5 O4 P

Formal charge

0

Molecular weight

287.212 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)COC(C)Cn1c2ncnc(c2nc1)N
SMILES CACTVS 3.341 C[CH](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(Cn1cnc2c1ncnc2N)OCP(=O)(O)O
Canonical SMILES CACTVS 3.341 C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(O)O

IUPAC InChI

InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1

IUPAC InChI key

SGOIRFVFHAKUTI-ZCFIWIBFSA-N
TFO

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DA

Defined at

2004-04-21

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned