39B

(S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE

Created:	2005-09-30
Last modified:	2023-09-25

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1 entries where 39B is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	30
Chiral Atom Count	1
Bond Count	45
Aromatic Bond Count	6

2D diagram of 39B

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Chemical Component Summary
Name	(S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE
Formula	C₈ H₉ B₉ N₄
Molecular Weight	258.483
Type	NON-POLYMER

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
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	OpenEye OEToolkits	2.0.7	B123B45B167B289B31B823B966B744B622C45[C+]321Cc1c(nc(nc1N)N)C
Canonical 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
Canonical SMILES	OpenEye OEToolkits	2.0.7	B123B45B167B289B31B823B966B744B622[C@@]45[C+]321Cc1c(nc(nc1N)N)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

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.