ISDA: 15HZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D1X

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CC1)c1ncnc2[nH]ccc12

InChI: InChI=1S/C10H10N4O/c15-10(14-6-1-2-6)8-7-3-4-11-9(7)13-5-12-8/h3-6H,1-2H2,(H,14,15)(H,11,12,13)

InChI Key: RKZGSASEEZYNCP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H12 N4 O2

Molecular weight: 232.239

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 17

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC1NC(=O)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C11H12N4O2/c16-4-6-3-8(6)15-11(17)9-7-1-2-12-10(7)14-5-13-9/h1-2,5-6,8,16H,3-4H2,(H,15,17)(H,12,13,14)/t6-,8-/m1/s1
InChIKey	InChI	1.06	GUTJZOPVSWWQLM-HTRCEHHLSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1C[C@H]1NC(=O)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH]1C[CH]1NC(=O)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)N[C@@H]3C[C@@H]3CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NC3CC3CO