(2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C39H36N4O11 — CID 177487289

IUPAC(2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cc(COc2c(Cc3ccc(O)cc3)nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn23)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C39H36N4O11/c44-20-33-34(47)35(48)36(49)39(54-33)53-32-15-8-24(18-31(32)43(50)51)21-52-38-29(17-23-6-11-26(45)12-7-23)41-37-28(16-22-4-2-1-3-5-22)40-30(19-42(37)38)25-9-13-27(46)14-10-25/h1-15,18-19,33-36,39,44-49H,16-17,20-21H2/t33-,34+,35+,36-,39-/m1/s1
InChIKeyLDIZQIWHAZAIQZ-YUIAHADPSA-N
MW736.73 g/mol
LogP3.65
Rot. Bonds12

About (2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 177487289) has the molecular formula C39H36N4O11 and a molecular weight of 736.73 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID177487289
Molecular FormulaC39H36N4O11
Molecular Weight736.73 g/mol
Exact Mass736.24
IUPAC Name(2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cc(COc2c(Cc3ccc(O)cc3)nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn23)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C39H36N4O11/c44-20-33-34(47)35(48)36(49)39(54-33)53-32-15-8-24(18-31(32)43(50)51)21-52-38-29(17-23-6-11-26(45)12-7-23)41-37-28(16-22-4-2-1-3-5-22)40-30(19-42(37)38)25-9-13-27(46)14-10-25/h1-15,18-19,33-36,39,44-49H,16-17,20-21H2/t33-,34+,35+,36-,39-/m1/s1
InChIKeyLDIZQIWHAZAIQZ-YUIAHADPSA-N
XLogP3.65
TPSA222.40 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.73
LogP ≤ 53.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57331476
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
[3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate
CID 158985781
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylic acid
CID 11366241
(3R,4S,5R,6R)-2-(4-deuterio-2-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54014805
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11366240
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3082322
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol
CID 71430889
(2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177180342
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 102148149
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol
CID 59711631

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 177487289) is (2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is O=[N+]([O-])c1cc(COc2c(Cc3ccc(O)cc3)nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn23)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LDIZQIWHAZAIQZ-YUIAHADPSA-N. The full InChI is InChI=1S/C39H36N4O11/c44-20-33-34(47)35(48)36(49)39(54-33)53-32-15-8-24(18-31(32)43(50)51)21-52-38-29(17-23-6-11-26(45)12-7-23)41-37-28(16-22-4-2-1-3-5-22)40-30(19-42(37)38)25-9-13-27(46)14-10-25/h1-15,18-19,33-36,39,44-49H,16-17,20-21H2/t33-,34+,35+,36-,39-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 736.73 g/mol, XLogP of 3.65, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 177487289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).