MRS2690   Click here for help

GtoPdb Ligand ID: 3337

Synonyms: MRS 2690 | MRS-2690
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 7
Rotatable bonds 11
Topological polar surface area 309.63
Molecular weight 626
XLogP -3.26
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(OP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2ccc(=O)[nH]c2=S)O[Na])O[Na])C(C(C1O)O)O
Isomeric SMILES OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=S)O[Na])O[Na])[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C15H24N2O16P2S.2Na/c18-3-5-8(20)10(22)12(24)14(31-5)32-35(27,28)33-34(25,26)29-4-6-9(21)11(23)13(30-6)17-2-1-7(19)16-15(17)36;;/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,25,26)(H,27,28)(H,16,19,36);;/q;2*+1/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14-;;/m1../s1
InChI Key TYVFMVSNSGMZPA-QBNUFUENSA-L
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
sodium (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl [({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(sodiooxy)phosphoryl)oxy]phosphonate
Synonyms Click here for help
MRS 2690 | MRS-2690
Database Links Click here for help
CAS Registry No. 7077-89-6 (source: Scifinder)
GtoPdb PubChem SID 178100368
PubChem CID 73755042
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UniChem Compound Search for chemical match using the InChIKey TYVFMVSNSGMZPA-QBNUFUENSA-L
UniChem Connectivity Search for chemical match using the InChIKey TYVFMVSNSGMZPA-QBNUFUENSA-L

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Tocris
MRS 2690
Cat. No. 2915