39B

Summary

Name:	(S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE
Formula:	C8 H9 B9 N4
Formal charge:	1
Formula weight:	258.483 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
SMILES	ACDLabs	10.04	n1c(c(c(nc1N)N)CC29%12B8B%157%10B4[H]B53C2%11B36%13B45%15B67%14B89%10B%11%12%13%14)C
InChI	InChI	1.06	InChI=1S/C8H9B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h2H2,1H3,(H4,18,19,20,21)/q+1
InChIKey	InChI	1.06	LMKIHIJGTSLZFQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc(N)nc(N)c1C[C+]234[B-]56[B]78[B+]9%10[C@@]2%11[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]4%11%12[B]%13%14%15%16
SMILES	CACTVS	3.385	Cc1nc(N)nc(N)c1C[C+]234[B-]56[B]78[B+]9%10[C]2%11[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]4%11%12[B]%13%14%15%16
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B123B45B167B289B31B823B966B744B622[C@@]45[C+]321Cc1c(nc(nc1N)N)C
SMILES	OpenEye OEToolkits	2.0.7	B123B45B167B289B31B823B966B744B622C45[C+]321Cc1c(nc(nc1N)N)C