(3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol

C13H17N3O6 — CID 90194595

IUPAC(3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol
SMILESCc1ccc(N[C@H]2C(O)OC(CO)[C@H](O)C2O)c2nonc12
InChIInChI=1S/C13H17N3O6/c1-5-2-3-6(9-8(5)15-22-16-9)14-10-12(19)11(18)7(4-17)21-13(10)20/h2-3,7,10-14,17-20H,4H2,1H3/t7?,10-,11+,12?,13?/m1/s1
InChIKeyBEPPNGOBOZCQKV-JVCJWEAHSA-N
MW311.29 g/mol
LogP-1.26
Rot. Bonds3

About (3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol

(3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol (PubChem CID 90194595) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is (3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol
PubChem CID90194595
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name(3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol
SMILESCc1ccc(N[C@H]2C(O)OC(CO)[C@H](O)C2O)c2nonc12
InChIInChI=1S/C13H17N3O6/c1-5-2-3-6(9-8(5)15-22-16-9)14-10-12(19)11(18)7(4-17)21-13(10)20/h2-3,7,10-14,17-20H,4H2,1H3/t7?,10-,11+,12?,13?/m1/s1
InChIKeyBEPPNGOBOZCQKV-JVCJWEAHSA-N
XLogP-1.26
TPSA141.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol with MolForge

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Related Compounds

6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol
CID 59950268
6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol
CID 134485345
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol
CID 164771376
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
(3S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 148734988
(6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 163828593
3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100316
3-methyl-7-[[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 118450104
(3S,4R,5S,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140533952
(3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140533940

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol?
The IUPAC name of (3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol (CID 90194595) is (3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol.
What is the SMILES notation for (3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol?
The canonical SMILES for (3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol is Cc1ccc(N[C@H]2C(O)OC(CO)[C@H](O)C2O)c2nonc12.
What is the InChIKey of (3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol?
The InChIKey is BEPPNGOBOZCQKV-JVCJWEAHSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-5-2-3-6(9-8(5)15-22-16-9)14-10-12(19)11(18)7(4-17)21-13(10)20/h2-3,7,10-14,17-20H,4H2,1H3/t7?,10-,11+,12?,13?/m1/s1.
What are the key properties of (3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol?
(3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol has a molecular weight of 311.29 g/mol, XLogP of -1.26, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-6-(hydroxymethyl)-3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]oxane-2,4,5-triol is sourced from PubChem (CID 90194595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).