34B

2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE

Created:	2005-09-29
Last modified:	2023-09-23

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1 entries where 34B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	6

2D diagram of 34B

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Chemical Component Summary
Name	2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE
Formula	C₈ H₂₀ B₁₀ N₄
Molecular Weight	280.381
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(c(c(nc1N)N)CC%17%18%19%20B7%169B26%14B345B2%15%12B3%13%10B4%118B567C89%20B%10%11%19B%12%13%18B%14%15%16%17)C
SMILES	CACTVS	3.385	Cc1nc(N)nc(N)c1C[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]69%15[BH]%12%16%17[BH]%13%18%19[BH]%10%14%20[BH]27%11[BH]3%18%20[CH]4%16%19[BH]58%15%17
SMILES	OpenEye OEToolkits	2.0.7	[BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787[BH]911[CH]232[BH]4%105C7612Cc1c(nc(nc1N)N)C
Canonical SMILES	CACTVS	3.385	Cc1nc(N)nc(N)c1C[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]69%15[BH]%12%16%17[BH]%13%18%19[BH]%10%14%20[BH]27%11[BH]3%18%20[CH]4%16%19[BH]58%15%17
Canonical SMILES	OpenEye OEToolkits	2.0.7	[BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787[BH]911[CH]232[BH]4%105C7612Cc1c(nc(nc1N)N)C
InChI	InChI	1.06	InChI=1S/C8H20B10N4/c1-3-4(5(19)22-6(20)21-3)2-8-7-9(8)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h7,9-18H,2H2,1H3,(H4,19,20,21,22)
InChIKey	InChI	1.06	KWXMVDFGVQUJHY-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.