ISDA: 15GL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DX8

IUPAC Name: N-[(1S,2R)-2-hydroxycyclopentyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CCCC1)c1ncnc2[nH]ccc12

InChI: InChI=1S/C12H14N4O/c17-12(16-8-3-1-2-4-8)10-9-5-6-13-11(9)15-7-14-10/h5-8H,1-4H2,(H,16,17)(H,13,14,15)

InChI Key: UKZLDGZCCWRSMF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H14 N4 O2

Molecular weight: 246.265

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 2

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(1S,2R)-2-hydroxycyclopentyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(1~{S},2~{R})-2-oxidanylcyclopentyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1CCCC1NC(=O)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C12H14N4O2/c17-9-3-1-2-8(9)16-12(18)10-7-4-5-13-11(7)15-6-14-10/h4-6,8-9,17H,1-3H2,(H,16,18)(H,13,14,15)/t8-,9+/m0/s1
InChIKey	InChI	1.06	NYVZHZCXERSRHW-DTWKUNHWSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1CCC[C@@H]1NC(=O)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	O[CH]1CCC[CH]1NC(=O)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)N[C@H]3CCC[C@H]3O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NC3CCCC3O