N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide

C16H30N2O12S — CID 10277107

IUPACN-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILESCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NS(C)(=O)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C16H30N2O12S/c1-6(21)17-10-12(23)14(8(5-20)29-15(10)27-2)30-16-13(24)9(18-31(3,25)26)11(22)7(4-19)28-16/h7-16,18-20,22-24H,4-5H2,1-3H3,(H,17,21)/t7-,8-,9+,10-,11+,12-,13-,14-,15?,16+/m1/s1
InChIKeyLBTMZXNKGPWWKH-FFLIEXNQSA-N
MW474.49 g/mol
LogP-5.04
Rot. Bonds8

About N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide

N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide (PubChem CID 10277107) has the molecular formula C16H30N2O12S and a molecular weight of 474.49 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
PubChem CID10277107
Molecular FormulaC16H30N2O12S
Molecular Weight474.49 g/mol
Exact Mass474.15
IUPAC NameN-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILESCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NS(C)(=O)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C16H30N2O12S/c1-6(21)17-10-12(23)14(8(5-20)29-15(10)27-2)30-16-13(24)9(18-31(3,25)26)11(22)7(4-19)28-16/h7-16,18-20,22-24H,4-5H2,1-3H3,(H,17,21)/t7-,8-,9+,10-,11+,12-,13-,14-,15?,16+/m1/s1
InChIKeyLBTMZXNKGPWWKH-FFLIEXNQSA-N
XLogP-5.04
TPSA213.34 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500474.49
LogP ≤ 5-5.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2R,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 84973162
N-[(2R,4R,5S)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70842014
4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid
CID 90707706
N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 69416220
N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 10121007
N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 162987939
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 10973730
(3R)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid
CID 10279229
(3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid
CID 11785547
N-[(2S,3S,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67879093
N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-5-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162994851
[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]azanium
CID 58312019

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide (CID 10277107) is N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide is COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NS(C)(=O)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The InChIKey is LBTMZXNKGPWWKH-FFLIEXNQSA-N. The full InChI is InChI=1S/C16H30N2O12S/c1-6(21)17-10-12(23)14(8(5-20)29-15(10)27-2)30-16-13(24)9(18-31(3,25)26)11(22)7(4-19)28-16/h7-16,18-20,22-24H,4-5H2,1-3H3,(H,17,21)/t7-,8-,9+,10-,11+,12-,13-,14-,15?,16+/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide has a molecular weight of 474.49 g/mol, XLogP of -5.04, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide is sourced from PubChem (CID 10277107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).