ISDA: 9R5U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JCV

IUPAC Name: [(2~{R},3~{R},4~{R},5~{S})-3,4,5-tris(oxidanyl)piperidin-2-yl]methyl dihydrogen phosphate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCNCC1

InChI: InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2

InChI Key: NQRYJNQNLNOLGT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H14 N O7 P

Molecular weight: 243.152

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 6

Rotatable Bonds: 8

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R},3~{R},4~{R},5~{S})-3,4,5-tris(oxidanyl)piperidin-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H14NO7P/c8-4-1-7-3(5(9)6(4)10)2-14-15(11,12)13/h3-10H,1-2H2,(H2,11,12,13)/t3-,4+,5-,6-/m1/s1
InChIKey	InChI	1.06	GDNPQORLESVKIU-JGWLITMVSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1CN[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
SMILES	CACTVS	3.385	O[CH]1CN[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1[C@@H]([C@H]([C@@H]([C@H](N1)COP(=O)(O)O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	C1C(C(C(C(N1)COP(=O)(O)O)O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	21778780