(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol

C12H16N2O6S — CID 10829182

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H16N2O6S/c15-5-8-9(16)10(17)11(18)12(21-8)13-6-1-3-7(4-2-6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChIKeyUQTMKCRRACFUIB-RMPHRYRLSA-N
MW316.34 g/mol
LogP-0.48
Rot. Bonds4

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol (PubChem CID 10829182) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol
PubChem CID10829182
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H16N2O6S/c15-5-8-9(16)10(17)11(18)12(21-8)13-6-1-3-7(4-2-6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChIKeyUQTMKCRRACFUIB-RMPHRYRLSA-N
XLogP-0.48
TPSA136.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 25023344
(3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol
CID 18801486
(9S,10S)-10-(4-nitroanilino)-9,10-dihydrophenanthren-9-ol
CID 11110369
1-N-(4-nitrophenyl)cyclopropane-1,2-diamine
CID 43598872
N-bromo-4-nitroaniline
CID 54285277
2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 23072754
(2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol
CID 168866630
[1-(4-nitroanilino)cyclopentyl]methanol
CID 59683301
N-(2,3-dimethylcyclopropyl)-4-nitroaniline
CID 134993461
4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol
CID 71109593
N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79859591

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol (CID 10829182) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol is O=[N+]([O-])c1ccc(N[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol?
The InChIKey is UQTMKCRRACFUIB-RMPHRYRLSA-N. The full InChI is InChI=1S/C12H16N2O6S/c15-5-8-9(16)10(17)11(18)12(21-8)13-6-1-3-7(4-2-6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol has a molecular weight of 316.34 g/mol, XLogP of -0.48, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol is sourced from PubChem (CID 10829182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).