Rp-8-CPT-cGMPS   Click here for help

GtoPdb Ligand ID: 5261

Synonyms: Rp-8-[(4-chlorophenyl)thio]-guanosine-cyclic 3',5'-hydrogen phosphorothioate
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 3
Topological polar surface area 221.84
Molecular weight 505
XLogP 1.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1C2OP(O)(S)OCC2OC1n1c(Sc2ccc(cc2)Cl)nc2c1nc(N)[nH]c2=O
Isomeric SMILES O[C@H]1C2OP(O)(S)OC[C@H]2OC1n1c(Sc2ccc(cc2)Cl)nc2c1nc(N)[nH]c2=O
InChI InChI=1S/C16H17ClN5O6PS2/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(27-14)5-26-29(25,30)28-11/h1-4,8,10-11,14,23,25,29-30H,5H2,(H3,18,20,21,24)/t8-,10+,11?,14?/m1/s1
InChI Key DACIPZKKJBVMPL-BRBYWKQGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
9-[(4aR,7S)-2,7-dihydroxy-2-sulfanyl-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-6-yl]-2-amino-8-[(4-chlorophenyl)sulfanyl]-6,9-dihydro-1H-purin-6-one
Synonyms Click here for help
Rp-8-[(4-chlorophenyl)thio]-guanosine-cyclic 3',5'-hydrogen phosphorothioate
Database Links Click here for help
GtoPdb PubChem SID 178101945
PubChem CID 73755111
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