ISDA: 9RXJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JF4

IUPAC Name: 3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2cc[nH]c2n1

InChI: InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)

InChI Key: JJTNLWSCFYERCK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H10 N4 O2

Molecular weight: 206.201

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H10N4O2/c14-7(15)2-4-11-9-6-1-3-10-8(6)12-5-13-9/h1,3,5H,2,4H2,(H,14,15)(H2,10,11,12,13)
InChIKey	InChI	1.06	IQQWNWCLPPDQEE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CCNc1ncnc2[nH]ccc12
SMILES	CACTVS	3.385	OC(=O)CCNc1ncnc2[nH]ccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)NCCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)NCCC(=O)O