(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol

C12H14N4O6S — CID 155694612

IUPAC(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)c2nsnc12
InChIInChI=1S/C12H14N4O6S/c17-3-8-12(19)11(18)6(4-22-8)13-5-1-2-7(16(20)21)10-9(5)14-23-15-10/h1-2,6,8,11-13,17-19H,3-4H2/t6-,8+,11+,12+/m0/s1
InChIKeyIEXNIBHNDSPRQD-ILWYWAAHSA-N
MW342.33 g/mol
LogP-0.51
Rot. Bonds4

About (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol (PubChem CID 155694612) has the molecular formula C12H14N4O6S and a molecular weight of 342.33 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol
PubChem CID155694612
Molecular FormulaC12H14N4O6S
Molecular Weight342.33 g/mol
Exact Mass342.06
IUPAC Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)c2nsnc12
InChIInChI=1S/C12H14N4O6S/c17-3-8-12(19)11(18)6(4-22-8)13-5-1-2-7(16(20)21)10-9(5)14-23-15-10/h1-2,6,8,11-13,17-19H,3-4H2/t6-,8+,11+,12+/m0/s1
InChIKeyIEXNIBHNDSPRQD-ILWYWAAHSA-N
XLogP-0.51
TPSA150.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 5-0.51
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

6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol
CID 175688916
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol
CID 102492674
(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol
CID 70673677
6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol
CID 59950268
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol
CID 164771376
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(1,2-oxazol-5-ylamino)oxane-3,4-diol
CID 165180135
5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol
CID 167448143
7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 147040543
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid
CID 66238707
6-[[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-1,3,5-triazine-2,4-dione
CID 166975540
5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975464
(2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol
CID 57041181

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol (CID 155694612) is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol is O=[N+]([O-])c1ccc(N[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)c2nsnc12.
What is the InChIKey of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol?
The InChIKey is IEXNIBHNDSPRQD-ILWYWAAHSA-N. The full InChI is InChI=1S/C12H14N4O6S/c17-3-8-12(19)11(18)6(4-22-8)13-5-1-2-7(16(20)21)10-9(5)14-23-15-10/h1-2,6,8,11-13,17-19H,3-4H2/t6-,8+,11+,12+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol?
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol has a molecular weight of 342.33 g/mol, XLogP of -0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol is sourced from PubChem (CID 155694612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).