(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol

C12H15N5O7 — CID 164771376

IUPAC(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol
SMILESO=[N+]([O-])c1ccc(N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c2n[nH]nc12
InChIInChI=1S/C12H15N5O7/c18-3-6-10(19)11(20)9(12(21)24-6)13-4-1-2-5(17(22)23)8-7(4)14-16-15-8/h1-2,6,9-13,18-21H,3H2,(H,14,15,16)/t6-,9-,10-,11-,12?/m1/s1
InChIKeyXNGOSRGBKGHPDO-BGCUHRRXSA-N
MW341.28 g/mol
LogP-1.92
Rot. Bonds4

About (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol

(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol (PubChem CID 164771376) has the molecular formula C12H15N5O7 and a molecular weight of 341.28 g/mol. Its IUPAC name is (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol
PubChem CID164771376
Molecular FormulaC12H15N5O7
Molecular Weight341.28 g/mol
Exact Mass341.10
IUPAC Name(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol
SMILESO=[N+]([O-])c1ccc(N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c2n[nH]nc12
InChIInChI=1S/C12H15N5O7/c18-3-6-10(19)11(20)9(12(21)24-6)13-4-1-2-5(17(22)23)8-7(4)14-16-15-8/h1-2,6,9-13,18-21H,3H2,(H,14,15,16)/t6-,9-,10-,11-,12?/m1/s1
InChIKeyXNGOSRGBKGHPDO-BGCUHRRXSA-N
XLogP-1.92
TPSA186.89 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.28
LogP ≤ 5-1.92
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol (CID 164771376) is (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol is O=[N+]([O-])c1ccc(N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c2n[nH]nc12.
What is the InChIKey of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol?
The InChIKey is XNGOSRGBKGHPDO-BGCUHRRXSA-N. The full InChI is InChI=1S/C12H15N5O7/c18-3-6-10(19)11(20)9(12(21)24-6)13-4-1-2-5(17(22)23)8-7(4)14-16-15-8/h1-2,6,9-13,18-21H,3H2,(H,14,15,16)/t6-,9-,10-,11-,12?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol?
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol has a molecular weight of 341.28 g/mol, XLogP of -1.92, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol is sourced from PubChem (CID 164771376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).