Chemical Components in the PDB

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U23 : Summary

Code

U23

One-letter code

U

Molecule name

URIDINE-5'-MONOPHOSPHATE-2',3'-CYCLIC PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2S,3aR,4R,6R,6aR)-6-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 2.0.7 [(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl dihydrogen phosphate

Formula

C9 H12 N2 O11 P2

Formal charge

0

Molecular weight

386.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(C(=O)NC(=O)C=C1)C3C2C(OP(O2)(=O)O)C(O3)COP(=O)(O)O
SMILES CACTVS 3.385 O[P](O)(=O)OC[CH]1O[CH]([CH]2O[P](O)(=O)O[CH]12)N3C=CC(=O)NC3=O
SMILES OpenEye OEToolkits 2.0.7 C1=CN(C(=O)NC1=O)C2C3C(C(O2)COP(=O)(O)O)OP(=O)(O3)O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)OC[C@H]1O[C@H]([C@@H]2O[P](O)(=O)O[C@H]12)N3C=CC(=O)NC3=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O3)O

IUPAC InChI

InChI=1S/C9H12N2O11P2/c12-5-1-2-11(9(13)10-5)8-7-6(21-24(17,18)22-7)4(20-8)3-19-23(14,15)16/h1-2,4,6-8H,3H2,(H,17,18)(H,10,12,13)(H2,14,15,16)/t4-,6-,7-,8-/m1/s1

IUPAC InChI key

PXHRDNPZBBFFEO-XVFCMESISA-N
U23

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

U

Defined at

2020-07-31

Last modified at

2020-09-04

Status

Released

Obsoleted

Not Assigned