Rp-8-Br-cGMPS   Click here for help

GtoPdb Ligand ID: 10620

Compound class: Synthetic organic
Comment: cGMP blocker. Sodium salt is used in assays (compound information is available here: https://pubchem.ncbi.nlm.nih.gov/compound/136240563).
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 202.47
Molecular weight 437.93
XLogP 1.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O[C@@H]1[C@@H]2OP(=S)([O-])OC[C@H]2O[C@H]1n1c(Br)nc2c1[nH]c(N)nc2=O
Isomeric SMILES O[C@@H]1[C@@H]2OP(=S)([O-])OC[C@H]2O[C@H]1n1c(Br)nc2c1[nH]c(N)nc2=O
InChI InChI=1S/C10H11BrN5O6PS/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(21-8)1-20-23(19,24)22-5/h2,4-5,8,17H,1H2,(H,19,24)(H3,12,14,15,18)/p-1/t2-,4-,5-,8-,23?/m1/s1
InChI Key KRYIOQOBMVFLBO-CIZWMVDRSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4aR,6R,7R,7aS)-6-(2-amino-8-bromo-6-oxo-6,9-dihydro-3H-purin-9-yl)-7-hydroxy-2-sulfanylidene-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-2-olate
Database Links Click here for help
CAS Registry No. 150418-07-8
GtoPdb PubChem SID 404859067
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