ISDA: 3RLH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BTZ

IUPAC Name: (2r,5r)-5-amino-2-hydroxy-5-(hydroxymethyl)-1,3,2lambda~5~-dioxaphosphinan-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=[PH]1OCCCO1

InChI: InChI=1S/C3H7O3P/c4-7-5-2-1-3-6-7/h7H,1-3H2

InChI Key: XBRCCZCKPZJGEG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C4 H10 N O5 P

Molecular weight: 183.100

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2r,5r)-5-amino-2-hydroxy-5-(hydroxymethyl)-1,3,2lambda~5~-dioxaphosphinan-2-one
OpenEye OEToolkits	3.1.0.0	(5-azanyl-2-oxidanyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-5-yl)methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC1(COP(=O)(O)OC1)CO
InChI	InChI	1.06	InChI=1S/C4H10NO5P/c5-4(1-6)2-9-11(7,8)10-3-4/h6H,1-3,5H2,(H,7,8)
InChIKey	InChI	1.06	GYRKLTGURDVUJC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1(CO)CO[P](O)(=O)OC1
SMILES	CACTVS	3.385	NC1(CO)CO[P](O)(=O)OC1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1C(COP(=O)(O1)O)(CO)N
SMILES	OpenEye OEToolkits	3.1.0.0	C1C(COP(=O)(O1)O)(CO)N

Chemical Database Mapping

Database	Reference ID
PubChem	10130243
SureChEMBL	5907555