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Summary

Name:	8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-PURIN-6-YLAMINE
Formula:	C17 H18 F N5 O2
Formal charge:	0
Formula weight:	343.356 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine
OpenEye OEToolkits	1.5.0	8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1nc2n(c(nc2c(n1)N)Cc3ccc4OCOc4c3)CCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)nc(F)nc14
SMILES	CACTVS	3.341	CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)nc(F)nc14
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCn1c(nc2c1nc(nc2N)F)Cc3ccc4c(c3)OCO4
SMILES	OpenEye OEToolkits	1.5.0	CCCCn1c(nc2c1nc(nc2N)F)Cc3ccc4c(c3)OCO4
InChI	InChI	1.03	InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
InChIKey	InChI	1.03	ARWHTQLGMWHTAZ-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

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