(2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol

C15H21N3O9 — CID 131877614

IUPAC(2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
SMILESCO[C@@H]1C[C@](O)(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C15H21N3O9/c1-26-13-7-15(21,14(20)12(8-19)27-13)4-5-16-10-3-2-9(17(22)23)6-11(10)18(24)25/h2-3,6,12-14,16,19-21H,4-5,7-8H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKeyUTLAZCREAICBHB-LXTVHRRPSA-N
MW387.35 g/mol
LogP0.15
Rot. Bonds8

About (2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol

(2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol (PubChem CID 131877614) has the molecular formula C15H21N3O9 and a molecular weight of 387.35 g/mol. Its IUPAC name is (2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
PubChem CID131877614
Molecular FormulaC15H21N3O9
Molecular Weight387.35 g/mol
Exact Mass387.13
IUPAC Name(2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
SMILESCO[C@@H]1C[C@](O)(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C15H21N3O9/c1-26-13-7-15(21,14(20)12(8-19)27-13)4-5-16-10-3-2-9(17(22)23)6-11(10)18(24)25/h2-3,6,12-14,16,19-21H,4-5,7-8H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKeyUTLAZCREAICBHB-LXTVHRRPSA-N
XLogP0.15
TPSA177.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 177212395
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101348760
(2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol
CID 170424652
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
N-(2-ethylsulfinylethyl)-2,4-dinitroaniline
CID 115626937
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate
CID 100970584
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol (CID 131877614) is (2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol is CO[C@@H]1C[C@](O)(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The InChIKey is UTLAZCREAICBHB-LXTVHRRPSA-N. The full InChI is InChI=1S/C15H21N3O9/c1-26-13-7-15(21,14(20)12(8-19)27-13)4-5-16-10-3-2-9(17(22)23)6-11(10)18(24)25/h2-3,6,12-14,16,19-21H,4-5,7-8H2,1H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
(2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol has a molecular weight of 387.35 g/mol, XLogP of 0.15, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6S)-4-[2-(2,4-dinitroanilino)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol is sourced from PubChem (CID 131877614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).