77G

N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

Created:	2016-09-08
Last modified:	2017-08-30

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	22

2D diagram of 77G

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Chemical Component Summary
Name	N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Systematic Name (OpenEye OEToolkits)	N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide
Formula	C₂₃ H₂₃ F N₆ O₃
Molecular Weight	450.466
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cn(c2c1c(N)ncn2)CCCCCNC(=O)c3c(c(cc(c3)c4ccc(cc4)F)O)O
SMILES	CACTVS	3.385	Nc1ncnc2n(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3ncnc4N)F
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3ncnc4N)F
InChI	InChI	1.03	InChI=1S/C23H23FN6O3/c24-16-6-4-14(5-7-16)15-10-17(20(32)18(31)11-15)23(33)26-8-2-1-3-9-30-13-29-19-21(25)27-12-28-22(19)30/h4-7,10-13,31-32H,1-3,8-9H2,(H,26,33)(H2,25,27,28)
InChIKey	InChI	1.03	CEYCKYPNLWYIGO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	129900125

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