ISDA: 24UH

A1MFS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MFS

IUPAC Name: [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3-cyano-pyrrolo[2,3-c]pyridin-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methylimino-azanylidene-azanium

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2ccn([C@H]3CCCS3)c2cn1

InChI: InChI=1S/C11H12N2S/c1-2-11(14-7-1)13-6-4-9-3-5-12-8-10(9)13/h3-6,8,11H,1-2,7H2/t11-/m1/s1

InChI Key: TZMPNGREYBQFHN-LLVKDONJSA-N

Physiochemical Descriptor:

Formula: C13 H14 N7 O2 S

Molecular weight: 332.361

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 4

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3-cyano-pyrrolo[2,3-c]pyridin-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methylimino-azanylidene-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H14N7O2S/c14-1-6-5-20(8-3-17-2-7(15)10(6)8)13-12(22)11(21)9(23-13)4-18-19-16/h2-3,5,9,11-13,16,21-22H,4,15H2/q+1/t9-,11-,12-,13-/m1/s1
InChIKey	InChI	1.06	FRRLRNWTFYUYLV-OJAKKHQRSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cncc2n(cc(C#N)c12)[C@@H]3S[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O
SMILES	CACTVS	3.385	Nc1cncc2n(cc(C#N)c12)[CH]3S[CH](CN=[N+]=N)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(c2c(cn1)n(cc2C#N)[C@H]3[C@@H]([C@@H]([C@H](S3)CN=[N+]=N)O)O)N
SMILES	OpenEye OEToolkits	2.0.7	c1c(c2c(cn1)n(cc2C#N)C3C(C(C(S3)CN=[N+]=N)O)O)N

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