A1A6P

(3R,5R)-5-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol

Created:	2024-09-13
Last modified:	2025-06-11

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1 entries where A1A6P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	2
Bond Count	33
Aromatic Bond Count	10

2D diagram of A1A6P

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Chemical Component Summary
Name	(3R,5R)-5-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
Systematic Name (OpenEye OEToolkits)	(3~{R},5~{R})-5-(hydroxymethyl)-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
Formula	C₁₁ H₁₄ N₄ O₂
Molecular Weight	234.254
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC(O)CN1c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	OC[CH]1C[CH](O)CN1c2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC(CC3CO)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1C[C@@H](O)CN1c2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3C[C@@H](C[C@@H]3CO)O
InChI	InChI	1.06	InChI=1S/C11H14N4O2/c16-5-7-3-8(17)4-15(7)11-9-1-2-12-10(9)13-6-14-11/h1-2,6-8,16-17H,3-5H2,(H,12,13,14)/t7-,8-/m1/s1
InChIKey	InChI	1.06	XHMIZBMJEPIERJ-HTQZYQBOSA-N

Related Resource References

Resource Name	Reference
PubChem	175667894

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.