ISDA: 5OA2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 9PW

IUPAC Name: (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-{[(4-nitrophenyl)methoxy]methyl}-1H-1,2,3-triazol-1-yl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(COCc2cn([C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5CCCCO5)CCO4)CCO3)nn2)cc1

InChI: InChI=1S/C25H35N3O6/c1-2-6-19(7-3-1)17-29-18-20-16-28(27-26-20)23-14-21(9-12-30-23)34-25-15-22(10-13-32-25)33-24-8-4-5-11-31-24/h1-3,6-7,16,21-25H,4-5,8-15,17-18H2/t21-,22-,23+,24-,25-/m0/s1

InChI Key: SFCOTVFHSFWMFM-GIDFYXQGSA-N

Physiochemical Descriptor:

Formula: C28 H40 N4 O18

Molecular weight: 720.633

Hydrogen Bond Acceptor: 21

Hydrogen Bond Donor: 10

Rotatable Bonds: 23

Heavy Atoms: 50

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-{[(4-nitrophenyl)methoxy]methyl}-1H-1,2,3-triazol-1-yl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (non-preferred name)
OpenEye OEToolkits	3.1.0.0	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[(4-nitrophenyl)methoxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1ccc(cc1)COCc1cn(nn1)C1OC(CO)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O
InChI	InChI	1.06	InChI=1S/C28H40N4O18/c33-6-14-17(36)20(39)21(40)27(47-14)50-25-19(38)16(8-35)48-28(23(25)42)49-24-18(37)15(7-34)46-26(22(24)41)31-5-12(29-30-31)10-45-9-11-1-3-13(4-2-11)32(43)44/h1-5,14-28,33-42H,6-10H2/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1
InChIKey	InChI	1.06	AAKVJLHITWISDZ-ZJLPYKFYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(COCc5ccc(cc5)[N+]([O-])=O)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SMILES	CACTVS	3.385	OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccc(cc5)[N+]([O-])=O)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1COCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1COCc2cn(nn2)C3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	133053959

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