PDB Chemical Component 2DT

Ideal Model

Chemical Description

Name 3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE
Synonyms 2',3'-DIDEOXYTHYMIDINE-5'-MONOPHOSPHATE
Formula C10 H15 N2 O7 P
Formal charge 0
Molecular weight 306.209 g/mol
Component type DNA LINKING
Nonstandard Parent Id DT

Chemical features

Atom count 35
Chiral atom count 2
Chiral atoms C4' C1'
Observed leaving atoms OP3
Bond count 36
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) [(2S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Systematic name (OpenEye OEToolkits) [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Stereo SMILES (CACTVS) CC1=CN([C@H]2CC[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
SMILES (CACTVS) CC1=CN([CH]2CC[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
Stereo SMILES (OpenEye) CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(O)O
InChI descriptor InChI=1/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1/f/h11,15-16H
InChIKey descriptor WVNRRNJFRREKAR-OBJBHYQUDS

Status Information

Last modified 2009-01-07
Created 1999-07-07
Release status REL
Model PDB code 3BDP
Processing site RCSB