2'-Me-CCPA   Click here for help

GtoPdb Ligand ID: 5591

Synonyms: 2'methyl-2-chloro-N6-cyclopentyladenosine
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 125.55
Molecular weight 383.14
XLogP 1.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(C(C1O)(C)O)n1cnc2c1nc(Cl)nc2NC1CCCC1
Isomeric SMILES OC[C@H]1O[C@H]([C@]([C@@H]1O)(C)O)n1cnc2c1nc(Cl)nc2NC1CCCC1
InChI InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)/t9-,11-,14-,16-/m1/s1
InChI Key MMPAUXMIDJWGFO-ROMFRFKVSA-N

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