ISDA: 9SVL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQ8

IUPAC Name: 4-ethoxy-3-(1-methyl-7-oxidanylidene-3-propyl-6~{H}-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(-c2ccccc2)nc2cn[nH]c12

InChI: InChI=1S/C11H8N4O/c16-11-9-8(6-12-15-9)13-10(14-11)7-4-2-1-3-5-7/h1-6H,(H,12,15)(H,13,14,16)

InChI Key: JOMNBJVRXSVEDC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H21 N5 O4 S

Molecular weight: 391.445

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-ethoxy-3-(1-methyl-7-oxidanylidene-3-propyl-6~{H}-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H21N5O4S/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H2,18,24,25)(H,19,20,23)
InChIKey	InChI	1.06	RXDHCHRRVRQYRM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](N)(=O)=O
SMILES	CACTVS	3.385	CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)N

Chemical Database Mapping