24A

{[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMINO}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID

Created:2005-11-02
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count64
Aromatic Bond Count16
2D diagram of 24A

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Chemical Component Summary

Name{[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMINO}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID
Systematic Name (OpenEye OEToolkits)[[4-[[2-(4-aminocyclohexyl)-9-ethyl-purin-6-yl]amino]phenyl]-hydroxy-phosphoryl]methylphosphonic acid
FormulaC20 H28 N6 O5 P2
Molecular Weight494.421
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(O)(O)CP(=O)(O)c1ccc(cc1)Nc3nc(nc2c3ncn2CC)C4CCC(N)CC4
SMILESCACTVS3.341CCn1cnc2c(Nc3ccc(cc3)[P](O)(=O)C[P](O)(O)=O)nc(nc12)[CH]4CC[CH](N)CC4
SMILESOpenEye OEToolkits1.5.0CCn1cnc2c1nc(nc2Nc3ccc(cc3)P(=O)(CP(=O)(O)O)O)C4CCC(CC4)N
Canonical SMILESCACTVS3.341 CCn1cnc2c(Nc3ccc(cc3)[P@](O)(=O)C[P](O)(O)=O)nc(nc12)[C@H]4CC[C@H](N)CC4
Canonical SMILESOpenEye OEToolkits1.5.0 CCn1cnc2c1nc(nc2Nc3ccc(cc3)[P@](=O)(CP(=O)(O)O)O)C4CCC(CC4)N
InChIInChI1.03 InChI=1S/C20H28N6O5P2/c1-2-26-11-22-17-19(24-18(25-20(17)26)13-3-5-14(21)6-4-13)23-15-7-9-16(10-8-15)32(27,28)12-33(29,30)31/h7-11,13-14H,2-6,12,21H2,1H3,(H,27,28)(H,23,24,25)(H2,29,30,31)/t13-,14-
InChIKeyInChI1.03 FGMSUCIOAMNCKF-HDJSIYSDSA-N