Chemical Components in the PDB

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UOA : Summary

Code

UOA

One-letter code

X

Molecule name

[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-2,4-dimethoxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-2,4-dimethoxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2,4-dimethoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C11 H17 N2 O10 P

Formal charge

0

Molecular weight

368.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COC1C(OC(C1O)(OC)COP(O)(=O)O)N2C(NC(=O)C=C2)=O
SMILES CACTVS 3.385 CO[CH]1[CH](O)[C](CO[P](O)(O)=O)(OC)O[CH]1N2C=CC(=O)NC2=O
SMILES OpenEye OEToolkits 2.0.6 COC1C(C(OC1N2C=CC(=O)NC2=O)(COP(=O)(O)O)OC)O
Canonical SMILES CACTVS 3.385 CO[C@@H]1[C@H](O)[C@](CO[P](O)(O)=O)(OC)O[C@H]1N2C=CC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CO[C@@H]1[C@@H]([C@](O[C@H]1N2C=CC(=O)NC2=O)(COP(=O)(O)O)OC)O

IUPAC InChI

InChI=1S/C11H17N2O10P/c1-20-7-8(15)11(21-2,5-22-24(17,18)19)23-9(7)13-4-3-6(14)12-10(13)16/h3-4,7-9,15H,5H2,1-2H3,(H,12,14,16)(H2,17,18,19)/t7-,8+,9-,11-/m1/s1

IUPAC InChI key

PQPFDVLUCHRYPP-PKIKSRDPSA-N
UOA

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA linking

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-06

Last modified at

2018-09-27

Status

Released

Obsoleted

Not Assigned