Chemical Components in the PDB

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8RJ : Summary

Code

8RJ

One-letter code

X

Molecule name

(R)-1'-(2',3'-DIHYDROXYPROPYL)-THYMINE

Systematic names

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

Formula

C8 H13 N2 O7 P

Formal charge

0

Molecular weight

280.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 P(OCC(CN1C(NC(=O)C(C)=C1)=O)O)(O)(O)=O
SMILES CACTVS 3.385 CC1=CN(C[CH](O)CO[P](O)(O)=O)C(=O)NC1=O
SMILES OpenEye OEToolkits 2.0.6 CC1=CN(C(=O)NC1=O)CC(COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CC1=CN(C[C@@H](O)CO[P](O)(O)=O)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CN(C(=O)NC1=O)C[C@H](COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C8H13N2O7P/c1-5-2-10(8(13)9-7(5)12)3-6(11)4-17-18(14,15)16/h2,6,11H,3-4H2,1H3,(H,9,12,13)(H2,14,15,16)/t6-/m1/s1

IUPAC InChI key

WWYWEFRSGDVKHI-ZCFIWIBFSA-N
8RJ

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA linking

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-03

Last modified at

2022-06-13

Status

Released

Obsoleted

Not Assigned