ISDA: 9RME

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JHT

IUPAC Name: [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ccc(C3CCCO3)n2n1

InChI: InChI=1S/C10H11N3O/c1-2-10(14-5-1)9-4-3-8-6-11-7-12-13(8)9/h3-4,6-7,10H,1-2,5H2/t10-/m1/s1

InChI Key: YFJDKFOJCAWFQV-SNVBAGLBSA-N

Physiochemical Descriptor:

Formula: C12 H14 N6 O6 S

Molecular weight: 370.341

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H14N6O6S/c13-4-12(8-2-1-6-11(14)16-5-17-18(6)8)10(20)9(19)7(24-12)3-23-25(15,21)22/h1-2,5,7,9-10,19-20H,3H2,(H2,14,16,17)(H2,15,21,22)/t7-,9-,10-,12+/m1/s1
InChIKey	InChI	1.06	FJNCCAYUKRYYJP-LTGWCKQJSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O)C#N
SMILES	CACTVS	3.385	Nc1ncnn2c1ccc2[C]3(O[CH](CO[S](N)(=O)=O)[CH](O)[CH]3O)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)COS(=O)(=O)N)O)O)C#N