B61

2-amino-6-(2-hydroxy-2-methylpropyl)-8-methyl-7,8-dihydropteridin-4(3H)-one

Created:	2009-04-23
Last modified:	2011-06-04

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1 entries where B61 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	0

2D diagram of B61

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Chemical Component Summary
Name	2-amino-6-(2-hydroxy-2-methylpropyl)-8-methyl-7,8-dihydropteridin-4(3H)-one
Systematic Name (OpenEye OEToolkits)	2-amino-6-(2-hydroxy-2-methyl-propyl)-8-methyl-3,7-dihydropteridin-4-one
Formula	C₁₁ H₁₇ N₅ O₂
Molecular Weight	251.285
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1NC(=NC=2N(CC(=NC1=2)CC(O)(C)C)C)N
SMILES	CACTVS	3.341	CN1CC(=NC2=C1N=C(N)NC2=O)CC(C)(C)O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(CC1=NC2=C(N=C(NC2=O)N)N(C1)C)O
Canonical SMILES	CACTVS	3.341	CN1CC(=NC2=C1N=C(N)NC2=O)CC(C)(C)O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)(CC1=NC2=C(N=C(NC2=O)N)N(C1)C)O
InChI	InChI	1.03	InChI=1S/C11H17N5O2/c1-11(2,18)4-6-5-16(3)8-7(13-6)9(17)15-10(12)14-8/h18H,4-5H2,1-3H3,(H3,12,14,15,17)
InChIKey	InChI	1.03	WRSJTVSFGTWZBM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	136180738, 45485248
ChEMBL	CHEMBL578135

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