PDB Chemical Component MTP

Ideal Model

Chemical Description

Name 2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-3,4-DIOL
Synonyms 9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE
Formula C11 H14 N4 O4 S
Formal charge 0
Molecular weight 298.318 g/mol
Component type NON-POLYMER

Chemical features

Atom count 34
Chiral atom count 4
Chiral atoms C4' C1' C2' C3'
Bond count 36
Aromatic bond count 10

Chemical Identifiers

Systematic name (ACDLabs) 6-(methylsulfanyl)-9-beta-D-ribofuranosyl-9H-purine
Systematic name (OpenEye OEToolkits) (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol

Chemical Descriptors

Stereo SMILES (CACTVS) CSc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
SMILES (CACTVS) CSc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
Stereo SMILES (OpenEye) CSc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI descriptor InChI=1/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
InChIKey descriptor ZDRFDHHANOYUTE-IOSLPCCCBB

Status Information

Last modified 2008-10-14
Created 2003-06-23
Release status REL
Model PDB code 1PR4
Processing site RCSB