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Summary Geometry Related PDB entries

A1A9G

Summary

Name:	(2S)-3-(1,3-dioxolan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C12 H16 N4 O3
Formal charge:	0
Formula weight:	264.28 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2S)-3-(1,3-dioxolan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OpenEye OEToolkits	3.1.0.0	(2~{S})-3-(1,3-dioxolan-2-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(Nc1ncnc2[NH]ccc12)CC1OCCO1
InChI	InChI	1.06	InChI=1S/C12H16N4O3/c17-6-8(5-10-18-3-4-19-10)16-12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8,10,17H,3-6H2,(H2,13,14,15,16)/t8-/m0/s1
InChIKey	InChI	1.06	KWDGFLYGMXPXHM-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H](CC1OCCO1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH](CC1OCCO1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](CC3OCCO3)CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CC3OCCO3)CO

251801

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