N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide

C14H18N2O7S — CID 101433420

IUPACN-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1S
InChIInChI=1S/C14H18N2O7S/c1-7(18)15-11-13(24)12(19)10(6-17)23-14(11)22-9-4-2-8(3-5-9)16(20)21/h2-5,10-14,17,19,24H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyGUMMCBAMNVXKIV-DHGKCCLASA-N
MW358.37 g/mol
LogP-0.15
Rot. Bonds5

About N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide

N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide (PubChem CID 101433420) has the molecular formula C14H18N2O7S and a molecular weight of 358.37 g/mol. Its IUPAC name is N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide
PubChem CID101433420
Molecular FormulaC14H18N2O7S
Molecular Weight358.37 g/mol
Exact Mass358.08
IUPAC NameN-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1S
InChIInChI=1S/C14H18N2O7S/c1-7(18)15-11-13(24)12(19)10(6-17)23-14(11)22-9-4-2-8(3-5-9)16(20)21/h2-5,10-14,17,19,24H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyGUMMCBAMNVXKIV-DHGKCCLASA-N
XLogP-0.15
TPSA131.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide;hydrate
CID 74319428
[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl] acetate
CID 14775022
N-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 98047019
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102174066
N-[(2R,3S,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70171476
N-[(2S,5S)-2-[(3R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 126969118
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyoxan-3-yl]acetamide
CID 101247367
[(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 125463258
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-nitrophenoxy)oxan-3-yl]acetamide
CID 7082524
[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 11917921
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 10367344
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide (CID 101433420) is N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1S.
What is the InChIKey of N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide?
The InChIKey is GUMMCBAMNVXKIV-DHGKCCLASA-N. The full InChI is InChI=1S/C14H18N2O7S/c1-7(18)15-11-13(24)12(19)10(6-17)23-14(11)22-9-4-2-8(3-5-9)16(20)21/h2-5,10-14,17,19,24H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide?
N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide has a molecular weight of 358.37 g/mol, XLogP of -0.15, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide is sourced from PubChem (CID 101433420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).