Chemical Components in the PDB

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C5L : Summary

Code

C5L

One-letter code

C

Molecule name

2'-O-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-O-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3R,4R,5R)-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-4-(2-methoxyethoxy)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C13 H22 N3 O9 P

Formal charge

0

Molecular weight

395.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=C1)C)C(OCCOC)C2O
SMILES CACTVS 3.370 COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=NC2=O)N
SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)OCCOC
Canonical SMILES CACTVS 3.370 COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=NC2=O)N
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCOC

IUPAC InChI

InChI=1S/C13H22N3O9P/c1-7-5-16(13(18)15-11(7)14)12-10(23-4-3-22-2)9(17)8(25-12)6-24-26(19,20)21/h5,8-10,12,17H,3-4,6H2,1-2H3,(H2,14,15,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1

IUPAC InChI key

RRWZBUGVTSQGAI-DNRKLUKYSA-N
C5L

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

C

Defined at

2013-01-22

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned