(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol

C20H26N2O6 — CID 130409028

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
SMILESCNc1cc(-c2ccc([C@@H](O)[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)ccn1
InChIInChI=1S/C20H26N2O6/c1-10-7-11(12-5-6-22-15(8-12)21-2)3-4-13(10)16(24)20-19(27)18(26)17(25)14(9-23)28-20/h3-8,14,16-20,23-27H,9H2,1-2H3,(H,21,22)/t14-,16-,17-,18+,19+,20-/m1/s1
InChIKeyVGBROTHFDPYTKQ-VWJUVAHCSA-N
MW390.44 g/mol
LogP-0.03
Rot. Bonds5

About (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol (PubChem CID 130409028) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
PubChem CID130409028
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
SMILESCNc1cc(-c2ccc([C@@H](O)[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)ccn1
InChIInChI=1S/C20H26N2O6/c1-10-7-11(12-5-6-22-15(8-12)21-2)3-4-13(10)16(24)20-19(27)18(26)17(25)14(9-23)28-20/h3-8,14,16-20,23-27H,9H2,1-2H3,(H,21,22)/t14-,16-,17-,18+,19+,20-/m1/s1
InChIKeyVGBROTHFDPYTKQ-VWJUVAHCSA-N
XLogP-0.03
TPSA135.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 5-0.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130429628
(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-(2-methyl-4-pyridinyl)phenyl]methyl]oxane-3,4,5-triol
CID 145368795
3-[4-[(S)-hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 121355428
(2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146296585
5-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-propan-2-ylpyridine-3-carboxamide
CID 130408826
3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide
CID 130429556
7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one
CID 130409051
7-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-propan-2-ylisoquinolin-1-one
CID 130429463
(4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 130429576
3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid
CID 130408973
5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile
CID 165157913
7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one
CID 153303964

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol (CID 130409028) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol is CNc1cc(-c2ccc([C@@H](O)[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)ccn1.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol?
The InChIKey is VGBROTHFDPYTKQ-VWJUVAHCSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-10-7-11(12-5-6-22-15(8-12)21-2)3-4-13(10)16(24)20-19(27)18(26)17(25)14(9-23)28-20/h3-8,14,16-20,23-27H,9H2,1-2H3,(H,21,22)/t14-,16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol has a molecular weight of 390.44 g/mol, XLogP of -0.03, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 130409028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).