Chemical Components in the PDB

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ID2 : Summary

Code

ID2

One-letter code

X

Molecule name

5-IODODEOXYURIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-5-iodouridine
OpenEye OEToolkits 1.5.0 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-pyrimidine-2,4-dione

Formula

C9 H11 I N2 O5

Formal charge

0

Molecular weight

354.099 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 IC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO
SMILES CACTVS 3.341 OC[CH]1O[CH](C[CH]1O)N2C=C(I)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O

IUPAC InChI

InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

IUPAC InChI key

XQFRJNBWHJMXHO-RRKCRQDMSA-N
ID2

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned