Chemical Components in the PDB

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125 : Summary

Code

125

One-letter code

U

Molecule name

2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-O-(2-fluoroethyl)-5-methyluridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3R,4R,5R)-4-(2-fluoroethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C12 H18 F N2 O9 P

Formal charge

0

Molecular weight

384.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCCF)COP(=O)(O)O
SMILES CACTVS 3.341 CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2OCCF)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCF
Canonical SMILES CACTVS 3.341 CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCCF)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCF

IUPAC InChI

InChI=1S/C12H18FN2O9P/c1-6-4-15(12(18)14-10(6)17)11-9(22-3-2-13)8(16)7(24-11)5-23-25(19,20)21/h4,7-9,11,16H,2-3,5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9-,11-/m1/s1

IUPAC InChI key

MUGZYWKCXQUUJO-TURQNECASA-N
125

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

U

Defined at

2001-02-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned