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

C16H20N2O6 — CID 129087914

IUPAC(4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol
SMILESCOc1ccc2ccc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)cc2n1
InChIInChI=1S/C16H20N2O6/c1-23-12-5-3-8-2-4-9(6-10(8)18-12)17-13-15(21)14(20)11(7-19)24-16(13)22/h2-6,11,13-17,19-22H,7H2,1H3/t11?,13?,14-,15-,16?/m1/s1
InChIKeyNNUZAKWWTAHACL-MHQVGVKUSA-N
MW336.34 g/mol
LogP-0.54
Rot. Bonds4

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

(4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol (PubChem CID 129087914) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is (4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol.

Molecular Properties

Compound Name(4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol
PubChem CID129087914
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol
SMILESCOc1ccc2ccc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)cc2n1
InChIInChI=1S/C16H20N2O6/c1-23-12-5-3-8-2-4-9(6-10(8)18-12)17-13-15(21)14(20)11(7-19)24-16(13)22/h2-6,11,13-17,19-22H,7H2,1H3/t11?,13?,14-,15-,16?/m1/s1
InChIKeyNNUZAKWWTAHACL-MHQVGVKUSA-N
XLogP-0.54
TPSA124.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087874
7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one
CID 126591227
3-methyl-7-[[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 118450104
3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782809
3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087927
3-iodo-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099765
(4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 22693171
2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde
CID 129087921
3-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 162565243
3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087941
4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782833
(2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
CID 88688420

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol?
The IUPAC name of (4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol (CID 129087914) is (4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol.
What is the SMILES notation for (4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol?
The canonical SMILES for (4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol is COc1ccc2ccc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)cc2n1.
What is the InChIKey of (4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol?
The InChIKey is NNUZAKWWTAHACL-MHQVGVKUSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-23-12-5-3-8-2-4-9(6-10(8)18-12)17-13-15(21)14(20)11(7-19)24-16(13)22/h2-6,11,13-17,19-22H,7H2,1H3/t11?,13?,14-,15-,16?/m1/s1.
What are the key properties of (4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol?
(4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol has a molecular weight of 336.34 g/mol, XLogP of -0.54, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol is sourced from PubChem (CID 129087914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).