Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

P2U : Summary

Code

P2U

One-letter code

U

Molecule name

2'-DEOXY-PSEUDOURIDINE-5'MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-1,4-anhydro-2-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-erythro-pentitol
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C9 H13 N2 O8 P

Formal charge

0

Molecular weight

308.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OCC2OC(C1=CNC(=O)NC1=O)CC2O)(O)O
SMILES CACTVS 3.341 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(OC1C2=CNC(=O)NC2=O)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H](O[C@H]1C2=CNC(=O)NC2=O)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C9H13N2O8P/c12-5-1-6(4-2-10-9(14)11-8(4)13)19-7(5)3-18-20(15,16)17/h2,5-7,12H,1,3H2,(H2,15,16,17)(H2,10,11,13,14)/t5-,6+,7+/m0/s1

IUPAC InChI key

QJNQHNJPOXCQQR-RRKCRQDMSA-N
P2U

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DU

Defined at

2000-03-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned