B55

2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one

Created:	2009-04-24
Last modified:	2020-06-05

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2 entries where B55 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	17
Chiral Atom Count	0
Bond Count	18
Aromatic Bond Count	5

2D diagram of B55

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Chemical Component Summary
Name	2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one
Synonyms	2-amino-8-mercapto-1H-purin-6(9H)-one
Systematic Name (OpenEye OEToolkits)	2-amino-8-sulfanyl-1,9-dihydropurin-6-one
Formula	C₅ H₅ N₅ O S
Molecular Weight	183.191
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1c2nc(S)nc2N=C(N1)N
SMILES	CACTVS	3.341	NC1=Nc2[nH]c(S)nc2C(=O)N1
SMILES	OpenEye OEToolkits	1.5.0	c12c([nH]c(n1)S)N=C(NC2=O)N
Canonical SMILES	CACTVS	3.341	NC1=Nc2[nH]c(S)nc2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c12c([nH]c(n1)S)N=C(NC2=O)N
InChI	InChI	1.03	InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
InChIKey	InChI	1.03	JHEKNTQSGTVPAO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	80613, 135423614, 2725005
ChEMBL	CHEMBL178006

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