A1A61

[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol

Created:	2024-09-16
Last modified:	2025-06-11

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1 entries where A1A61 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	10

2D diagram of A1A61

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Chemical Component Summary
Name	[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol
Systematic Name (OpenEye OEToolkits)	[(3~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol
Formula	C₁₅ H₂₀ N₄ O₂
Molecular Weight	288.345
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC2(CN1c1ncnc3[NH]ccc31)CCOCC2
SMILES	CACTVS	3.385	OC[CH]1CC2(CCOCC2)CN1c3ncnc4[nH]ccc34
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CCOCC4)CC3CO
Canonical SMILES	CACTVS	3.385	OC[C@@H]1CC2(CCOCC2)CN1c3ncnc4[nH]ccc34
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CCOCC4)C[C@H]3CO
InChI	InChI	1.06	InChI=1S/C15H20N4O2/c20-8-11-7-15(2-5-21-6-3-15)9-19(11)14-12-1-4-16-13(12)17-10-18-14/h1,4,10-11,20H,2-3,5-9H2,(H,16,17,18)/t11-/m0/s1
InChIKey	InChI	1.06	SUOQSJFVCUYJSL-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	175667903

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.