RMC

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

Created:	2005-01-06
Last modified:	2020-05-27

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1 entries where RMC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	1
Bond Count	57
Aromatic Bond Count	16

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Chemical Component Summary
Name	(2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL
Synonyms	N6-METHYL-(R)-ROSCOVITINE; R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL
Systematic Name (OpenEye OEToolkits)	(2R)-2-[[6-(methyl-(phenylmethyl)amino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Formula	C₂₀ H₂₈ N₆ O
Molecular Weight	368.476
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)N(Cc3ccccc3)C
SMILES	CACTVS	3.341	CC[CH](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1
SMILES	OpenEye OEToolkits	1.5.0	CCC(CO)Nc1nc2c(c(n1)N(C)Cc3ccccc3)ncn2C(C)C
Canonical SMILES	CACTVS	3.341	CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@H](CO)Nc1nc2c(c(n1)[N@@](C)Cc3ccccc3)ncn2C(C)C
InChI	InChI	1.03	InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
InChIKey	InChI	1.03	YPYWONAECUVKHY-MRXNPFEDSA-N

Drug Info: DrugBank

DrugBank ID	DB04776
Name	(2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol
Groups	experimental
Synonyms	(2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol (2R)-2-({6-[Benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-1-butanol Aftin-4
Categories	Heterocyclic Compounds, Fused-Ring Purines

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