5RV

2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile

Created:	2015-11-18
Last modified:	2016-05-04

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1 entries where 5RV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	11

2D diagram of 5RV

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Chemical Component Summary
Name	2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile
Systematic Name (OpenEye OEToolkits)	2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile
Formula	C₁₃ H₁₀ N₆ O S
Molecular Weight	298.323
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N
SMILES	OpenEye OEToolkits	2.0.4	c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)C#N
Canonical SMILES	CACTVS	3.385	NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)C#N
InChI	InChI	1.03	InChI=1S/C13H10N6OS/c14-5-7-3-1-2-4-8(7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
InChIKey	InChI	1.03	UBLPQTIVHIXXSM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135567098, 118988415
ChEMBL	CHEMBL3818695

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