[32P]MRS2500   

GtoPdb Ligand ID: 1726

Synonyms: [32P]2-iodo-N6-methyl-(N)-methanocarba-2'-deoxyadenosine-3',5'-bisphosphate
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 5
Rotatable bonds 7
Topological polar surface area 208.77
Molecular weight 560.97
XLogP -1.48
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CNc1nc(I)nc2c1ncn2C1CC(C2(C1C2)COP(=O)(O)O)OP(=O)(O)O
Isomeric SMILES CNc1nc(I)nc2c1ncn2[C@H]1C[C@@H]([C@]2([C@@H]1C2)CO[32P](=O)(O)O)OP(=O)(O)O
InChI InChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1/i28+1
InChI Key NMVWLEUONAKGCD-PNGSNQAVSA-N
Classification
Compound class Synthetic organic
Synonyms
[32P]2-iodo-N6-methyl-(N)-methanocarba-2'-deoxyadenosine-3',5'-bisphosphate
Database Links
GtoPdb PubChem SID 135651122
PubChem CID 91827341
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