A1A63

(2S)-3-(benzyloxy)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

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

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1 entries where A1A63 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	16

2D diagram of A1A63

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Chemical Component Summary
Name	(2S)-3-(benzyloxy)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Systematic Name (OpenEye OEToolkits)	(2~{S})-3-phenylmethoxy-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol
Formula	C₁₆ H₁₈ N₄ O₂
Molecular Weight	298.34
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(COCc1ccccc1)Nc1ncnc2[NH]ccc21
SMILES	CACTVS	3.385	OC[CH](COCc1ccccc1)Nc2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)COCC(CO)Nc2c3cc[nH]c3ncn2
Canonical SMILES	CACTVS	3.385	OC[C@@H](COCc1ccccc1)Nc2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)COC[C@H](CO)Nc2c3cc[nH]c3ncn2
InChI	InChI	1.06	InChI=1S/C16H18N4O2/c21-8-13(10-22-9-12-4-2-1-3-5-12)20-16-14-6-7-17-15(14)18-11-19-16/h1-7,11,13,21H,8-10H2,(H2,17,18,19,20)/t13-/m0/s1
InChIKey	InChI	1.06	WUFXBETUVASVOF-ZDUSSCGKSA-N

Related Resource References

Resource Name	Reference
PubChem	175667905

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