compound 3a [PMID: 22873688]   Click here for help

GtoPdb Ligand ID: 5911

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 5
Rotatable bonds 7
Topological polar surface area 257.29
Molecular weight 470.05
XLogP -3.01
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CSc1nc(N)c2c(n1)n(cn2)C1OC(C(C1O)O)COP(=O)(OP(=O)(O)O)[BH3-]
Isomeric SMILES CSc1nc(N)c2c(n1)n(cn2)C1O[C@@H]([C@@H]([C@@H]1O)O)CO[P@@](=O)(OP(=O)(O)O)[BH3-]
InChI InChI=1S/C11H19BN5O9P2S/c1-29-11-15-8(13)5-9(16-11)17(3-14-5)10-7(19)6(18)4(25-10)2-24-27(12,20)26-28(21,22)23/h3-4,6-7,10,18-19H,2H2,1,12H3,(H2,13,15,16)(H2,21,22,23)/q-1/t4-,6+,7+,10?,27-/m1/s1
InChI Key NYMPKIXFMTVLTJ-CHJYMILRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
{[(R)-{[(2R,3R,4S)-5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(boranuidyl)phosphoryl]oxy}phosphonic acid
Database Links Click here for help
GtoPdb PubChem SID 178102534
PubChem CID 73755170
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