ISDA: 9KCY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EE9

IUPAC Name: (2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c[nH]cn1

InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

InChI Key: RAXXELZNTBOGNW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C5 H10 N2 O6 P2

Molecular weight: 256.090

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C5H10N2O6P2/c8-14(9,10)5(15(11,12)13)3-7-2-1-6-4-7/h1-2,4-5H,3H2,(H2,8,9,10)(H2,11,12,13)
InChIKey	InChI	1.06	FBSQLNMIJFINOJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[P](O)(=O)C(Cn1ccnc1)[P](O)(O)=O
SMILES	CACTVS	3.385	O[P](O)(=O)C(Cn1ccnc1)[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cn(cn1)CC(P(=O)(O)O)P(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cn(cn1)CC(P(=O)(O)O)P(=O)(O)O

Chemical Database Mapping

Database	Reference ID
PubChem	23043560
SureChEMBL	SCHEMBL515542