ISDA: 15DI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PRS

IUPAC Name: (2R)-3-methyl-2-[(5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]butan-1-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2[nH]ccc2n1

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

InChI Key: KDOPAZIWBAHVJB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H16 N4 O

Molecular weight: 220.271

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2R)-3-methyl-2-[(5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]butan-1-ol
OpenEye OEToolkits	3.1.0.0	(2~{R})-3-methyl-2-(5~{H}-pyrrolo[3,2-d]pyrimidin-4-ylamino)butan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C(CO)Nc1ncnc2cc[NH]c12
InChI	InChI	1.06	InChI=1S/C11H16N4O/c1-7(2)9(5-16)15-11-10-8(3-4-12-10)13-6-14-11/h3-4,6-7,9,12,16H,5H2,1-2H3,(H,13,14,15)/t9-/m0/s1
InChIKey	InChI	1.06	LWNDTSDDQOEPMC-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](CO)Nc1ncnc2cc[nH]c12
SMILES	CACTVS	3.385	CC(C)[CH](CO)Nc1ncnc2cc[nH]c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@H](CO)Nc1c2c(cc[nH]2)ncn1
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(CO)Nc1c2c(cc[nH]2)ncn1