ChemComp-M5T: 5-Methyluridine triphosphate

Basic information

• Entry: Database: PDB chemical components / ID: M5T
• Name: Name: 5-Methyluridine triphosphate

Chemical information

Composition

Formula: C₁₀H₁₇N₂O₁₅P₃ / Number of atoms: 47 / Formula weight: 498.168 / Formal charge: 0

Others

5tfg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M5T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TFG

History

Create component	Sep 28, 2016
Initial release	May 9, 2018

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Details

SMILES

• ACDLabs 12.01: C(OP(=O)(O)OP(O)(=O)OP(O)(O)=O)C2C(C(C(N1C=C(C)C(NC1=O)=O)O2)O)O
• CACTVS 3.385: CC1=CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C(=O)NC1=O
• OpenEye OEToolkits 2.0.6: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: CC1=CN([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O
• OpenEye OEToolkits 2.0.6: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

• InChI 1.03: InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1

InChIKey

• InChI 1.03: RZCIEJXAILMSQK-JXOAFFINSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 5-methyluridine 5'-(tetrahydrogen triphosphate)
• OpenEye OEToolkits 2.0.6: [[(2~{R},3~{S},4~{R},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

PDB entries

Showing all 1 items

PDB-5tfg:
Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with 5-methyl-UTP