ISDA: 15OH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DUH

IUPAC Name: 4-[(7R)-7-(methanesulfonyl)-5-azaspiro[3.4]octan-5-yl]-7H-pyrrolo[2,3-d]pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCCC23CCC3)c2cc[nH]c2n1

InChI: InChI=1S/C13H16N4/c1-4-13(5-1)6-2-8-17(13)12-10-3-7-14-11(10)15-9-16-12/h3,7,9H,1-2,4-6,8H2,(H,14,15,16)

InChI Key: QLOYTMMSLGWHTO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H18 N4 O2 S

Molecular weight: 306.383

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-[(7R)-7-(methanesulfonyl)-5-azaspiro[3.4]octan-5-yl]-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits	3.1.0.0	4-[(7~{R})-7-methylsulfonyl-5-azaspiro[3.4]octan-5-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CS(=O)(=O)C1CC2(CCC2)N(C1)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C14H18N4O2S/c1-21(19,20)10-7-14(4-2-5-14)18(8-10)13-11-3-6-15-12(11)16-9-17-13/h3,6,9-10H,2,4-5,7-8H2,1H3,(H,15,16,17)/t10-/m1/s1
InChIKey	InChI	1.06	GDXWSTZYPTZIOM-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)[C@H]1CN(c2ncnc3[nH]ccc23)C4(CCC4)C1
SMILES	CACTVS	3.385	C[S](=O)(=O)[CH]1CN(c2ncnc3[nH]ccc23)C4(CCC4)C1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CS(=O)(=O)[C@@H]1CC2(CCC2)N(C1)c3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	3.1.0.0	CS(=O)(=O)C1CC2(CCC2)N(C1)c3c4cc[nH]c4ncn3