A1EH7

Summary

Name:	(E)-1-(4-chlorobenzyl)-3-fluoro-1-(3-hydroxypropyl)-1,1,1,1-tetrahydro-1H-2,4-dioxa-1(8,3)-purina-3(1,3)-benzenacyclodecaphane-1,1-dione
Formula:	C27 H28 Cl F N4 O5
Formal charge:	0
Formula weight:	542.986 Da
Component type:	non-polymer
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H28ClFN4O5/c28-19-8-6-18(7-9-19)17-33-23-24-30-26(33)38-20-10-11-21(29)22(16-20)37-15-4-2-1-3-12-31(24)27(36)32(25(23)35)13-5-14-34/h6-11,16,34H,1-5,12-15,17H2
InChIKey	InChI	1.06	IKZSODIUDUBEIW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCCN1C(=O)[N@]2CCCCCCOc3cc(Oc4nc2c(n4Cc5ccc(Cl)cc5)C1=O)ccc3F
SMILES	CACTVS	3.385	OCCCN1C(=O)[N]2CCCCCCOc3cc(Oc4nc2c(n4Cc5ccc(Cl)cc5)C1=O)ccc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cn2c3c4nc2Oc5ccc(c(c5)OCCCCCCN4C(=O)N(C3=O)CCCO)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cn2c3c4nc2Oc5ccc(c(c5)OCCCCCCN4C(=O)N(C3=O)CCCO)F)Cl