Chemical Components in the PDB

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UM3 : Summary

Code

UM3

One-letter code

X

Molecule name

2'-DEOXYURIDINE 3'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-3'-uridylic acid
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

Formula

C9 H13 N2 O8 P

Formal charge

0

Molecular weight

308.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1)C2OC(C(OP(=O)(O)O)C2)CO
SMILES CACTVS 3.341 OC[CH]1O[CH](C[CH]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(OC1N2C=CC(=O)NC2=O)CO)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@H](C[C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=O)(O)O

IUPAC InChI

InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

IUPAC InChI key

LXKGKXYIAAKOCT-SHYZEUOFSA-N
UM3

wwPDB Information

Atom count

33 (20 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