MRS2365   Click here for help

GtoPdb Ligand ID: 3338

Synonyms: (N)-methanocarba-2-MeSADP | MRS 2365
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 235.29
Molecular weight 548.98
XLogP -1.22
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CSc1nc(N)c2c(n1)n(cn2)C1C(O)C(C2(C1C2)COP(=O)(OP(=O)(O[Na])O[Na])O[Na])O
Isomeric SMILES CSc1nc(N)c2c(n1)n(cn2)C1[C@H](O)[C@@H]([C@]2([C@@H]1C2)COP(=O)(OP(=O)(O[Na])O[Na])O[Na])O
InChI InChI=1S/C13H19N5O9P2S.3Na/c1-30-12-16-10(14)6-11(17-12)18(4-15-6)7-5-2-13(5,9(20)8(7)19)3-26-29(24,25)27-28(21,22)23;;;/h4-5,7-9,19-20H,2-3H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23);;;/q;3*+1/p-3/t5-,7?,8+,9+,13+;;;/m1.../s1
InChI Key ZYPJOXVKTCEBCA-PVMCGCOJSA-K
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1R,2R,3S,5S)-4-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexan-1-yl]methyl sodium {[bis(sodiooxy)phosphoryl]oxy}phosphonate
Synonyms Click here for help
(N)-methanocarba-2-MeSADP | MRS 2365
Database Links Click here for help
CAS Registry No. 436847-09-5 (source: Scifinder)
GtoPdb PubChem SID 178100369
PubChem CID 73755043
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Tocris
MRS 2365
Cat. No. 2157