RYI

(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione

Created:	2022-06-23
Last modified:	2022-07-13

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1 entries where RYI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	10

2D diagram of RYI

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Chemical Component Summary
Name	(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione
Systematic Name (OpenEye OEToolkits)	(5~{R})-9-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2$l^{6}-thia-9-azaspiro[4.5]decane 2,2-dioxide
Formula	C₁₄ H₁₈ N₄ O₂ S
Molecular Weight	306.383
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S1(=O)CCC2(CCCN(C2)c2ncnc3[NH]ccc32)C1
SMILES	CACTVS	3.385	O=[S]1(=O)CC[C]2(CCCN(C2)c3ncnc4[nH]ccc34)C1
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCCC4(C3)CCS(=O)(=O)C4
Canonical SMILES	CACTVS	3.385	O=[S]1(=O)CC[C@@]2(CCCN(C2)c3ncnc4[nH]ccc34)C1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCC[C@]4(C3)CCS(=O)(=O)C4
InChI	InChI	1.06	InChI=1S/C14H18N4O2S/c19-21(20)7-4-14(9-21)3-1-6-18(8-14)13-11-2-5-15-12(11)16-10-17-13/h2,5,10H,1,3-4,6-9H2,(H,15,16,17)/t14-/m1/s1
InChIKey	InChI	1.06	CIGPPCNTUJESTR-CQSZACIVSA-N

Related Resource References

Resource Name	Reference
PubChem	164513192

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.