ISDA: 8C0U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VW0

IUPAC Name: (2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCOCC1

InChI: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2

InChI Key: DHXVGJBLRPWPCS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H20 N O11 P

Molecular weight: 373.250

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 6

Rotatable Bonds: 13

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11+/m1/s1
InChIKey	InChI	1.06	NMEMTQKUEVNSPV-MDMHTWEWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O
SMILES	CACTVS	3.385	C[CH](O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O)[CH]1NC(C)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)COP(=O)(O)O)O)NC(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)O)OC1C(C(OC(C1O)COP(=O)(O)O)O)NC(=O)C

Chemical Database Mapping

Database	Reference ID
PubChem	168490157