ISDA: 5QBL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D9D

IUPAC Name: (1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1coc(CN[C@H]2C[C@@H](N3CCOCC3)[C@@H]3OC[C@H]2O3)c1

InChI: InChI=1S/C15H22N2O4/c1-2-11(19-5-1)9-16-12-8-13(15-20-10-14(12)21-15)17-3-6-18-7-4-17/h1-2,5,12-16H,3-4,6-10H2/t12-,13+,14+,15+/m0/s1

InChI Key: RYKNXEUPFFGKAP-GBJTYRQASA-N

Physiochemical Descriptor:

Formula: C16 H24 N2 O6

Molecular weight: 340.372

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
OpenEye OEToolkits	2.0.6	(1~{S},2~{S},3~{S},4~{R},5~{R})-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC2C(C3COC(C2N1CCOCC1)O3)NCc4oc(CO)cc4
InChI	InChI	1.03	InChI=1S/C16H24N2O6/c19-8-11-2-1-10(23-11)7-17-13-12-9-22-16(24-12)14(15(13)20)18-3-5-21-6-4-18/h1-2,12-17,19-20H,3-9H2/t12-,13-,14-,15+,16-/m1/s1
InChIKey	InChI	1.03	QPKSUNGYGHKTGL-DGXTUMSLSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1oc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4)cc1
SMILES	CACTVS	3.385	OCc1oc(CN[CH]2[CH]3CO[CH](O3)[CH]([CH]2O)N4CCOCC4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(oc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4)CO
SMILES	OpenEye OEToolkits	2.0.6	c1cc(oc1CNC2C3COC(O3)C(C2O)N4CCOCC4)CO

Chemical Database Mapping

Database	Reference ID
PubChem	25314865