Chemical Components in the PDB

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T38 : Summary

Code

T38

One-letter code

T

Molecule name

2'-O-ETHOXYMETHYLENE THYMIDINE 5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-O-(ethoxymethyl)-5-methyluridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3R,4R,5R)-4-(ethoxymethoxy)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C13 H21 N2 O10 P

Formal charge

0

Molecular weight

396.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 P(=O)(O)(O)OCC1OC(C(C1O)OCOCC)N2C(=O)NC(=O)C(C)=C2
SMILES CACTVS 3.385 CCOCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.7.6 CCOCOC1C(C(OC1N2C=C(C(=O)NC2=O)C)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CCOCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C13H21N2O10P/c1-3-22-6-23-10-9(16)8(5-24-26(19,20)21)25-12(10)15-4-7(2)11(17)14-13(15)18/h4,8-10,12,16H,3,5-6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1

IUPAC InChI key

ZHEHKUXUPODKJV-DNRKLUKYSA-N
T38

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DT

Defined at

1998-07-29

Last modified at

2018-03-14

Status

Released

Obsoleted

Not Assigned