ISDA: 1PU8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: EA1

IUPAC Name: 3H-IMIDAZO[2,1-I]PURINE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cn2cnc3[nH]cnc3c2n1

InChI: InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)

InChI Key: OGVOXGPIHFKUGM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H5 N5

Molecular weight: 159.148

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	3H-imidazo[2,1-i]purine
OpenEye OEToolkits	1.5.0	3H-imidazo[2,1-f]purine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2cnc3ncn1c(ncc1)c23
SMILES_CANONICAL	CACTVS	3.341	[nH]1cnc2c1ncn3ccnc23
SMILES	CACTVS	3.341	[nH]1cnc2c1ncn3ccnc23
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cn2cnc3c(c2n1)nc[nH]3
SMILES	OpenEye OEToolkits	1.5.0	c1cn2cnc3c(c2n1)nc[nH]3
InChI	InChI	1.03	InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)
InChIKey	InChI	1.03	OGVOXGPIHFKUGM-UHFFFAOYSA-N

Chemical Database Mapping