ISDA: 9INQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D9W

IUPAC Name: ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-5-nitro-pyrimidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S1(=O)CC[C@@H](Nc2ccncn2)C1

InChI: InChI=1S/C8H11N3O2S/c12-14(13)4-2-7(5-14)11-8-1-3-9-6-10-8/h1,3,6-7H,2,4-5H2,(H,9,10,11)/t7-/m1/s1

InChI Key: ZTNOLIJRTNMXNO-SSDOTTSWSA-N

Physiochemical Descriptor:

Formula: C8 H9 Cl N4 O4 S

Molecular weight: 292.699

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-5-nitro-pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H9ClN4O4S/c9-8-10-3-6(13(14)15)7(12-8)11-5-1-2-18(16,17)4-5/h3,5H,1-2,4H2,(H,10,11,12)/t5-/m1/s1
InChIKey	InChI	1.06	PIOPFRGKOMYGFX-RXMQYKEDSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1cnc(Cl)nc1N[C@@H]2CC[S](=O)(=O)C2
SMILES	CACTVS	3.385	[O-][N+](=O)c1cnc(Cl)nc1N[CH]2CC[S](=O)(=O)C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(c(nc(n1)Cl)N[C@@H]2CCS(=O)(=O)C2)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.7	c1c(c(nc(n1)Cl)NC2CCS(=O)(=O)C2)[N+](=O)[O-]