R6C

(2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL

Created:	2005-01-07
Last modified:	2020-05-27

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1 entries where R6C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	16

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Chemical Component Summary
Name	(2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL
Synonyms	O6-(R)-ROSCOVITINE; R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL
Systematic Name (OpenEye OEToolkits)	(2R)-2-[(6-phenylmethoxy-9-propan-2-yl-purin-2-yl)amino]butan-1-ol
Formula	C₁₉ H₂₅ N₅ O₂
Molecular Weight	355.434
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)OCc3ccccc3
SMILES	CACTVS	3.341	CC[CH](CO)Nc1nc(OCc2ccccc2)c3ncn(C(C)C)c3n1
SMILES	OpenEye OEToolkits	1.5.0	CCC(CO)Nc1nc2c(c(n1)OCc3ccccc3)ncn2C(C)C
Canonical SMILES	CACTVS	3.341	CC[C@H](CO)Nc1nc(OCc2ccccc2)c3ncn(C(C)C)c3n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@H](CO)Nc1nc2c(c(n1)OCc3ccccc3)ncn2C(C)C
InChI	InChI	1.03	InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1
InChIKey	InChI	1.03	HGADNQLEUZSUEJ-OAHLLOKOSA-N

Drug Info: DrugBank

DrugBank ID	DB04770
Name	O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL
Groups	experimental
Synonyms	O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Pyridoxal kinase	MEEECRVLSIQSHVIRGYVGNRAATFPLQVLGFEIDAVNSVQFSNHTGYA...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682