Chemical Components in the PDB

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TNV : Summary

Code

TNV

One-letter code

X

Molecule name

[2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-TRIPHOSPHATE

Synonyms

TENOFOVIR-DIPHOSPHATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.5.0 [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphinic acid

Formula

C9 H16 N5 O10 P3

Formal charge

0

Molecular weight

447.172 Da

SMILES

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

IUPAC InChI

InChI=1S/C9H16N5O10P3/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1

IUPAC InChI key

IACQCQDWSIQSRP-ZCFIWIBFSA-N
TNV

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-21

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned