(2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide

C29H56ClN3O11S — CID 159305594

IUPAC(2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide
SMILESCC(=O)N[C@@H]1[C@H](O)[C@H](C)[C@@H](CO)O[C@H]1C.C[C@H]1[C@@H](O)[C@@H](NC(=O)CCS)[C@H](C)O[C@@H]1CO.C[C@H]1[C@@H](O)[C@@H](NCl)[C@H](C)O[C@@H]1CO
InChIInChI=1S/C11H21NO4S.C10H19NO4.C8H16ClNO3/c1-6-8(5-13)16-7(2)10(11(6)15)12-9(14)3-4-17;1-5-8(4-12)15-6(2)9(10(5)14)11-7(3)13;1-4-6(3-11)13-5(2)7(10-9)8(4)12/h6-8,10-11,13,15,17H,3-5H2,1-2H3,(H,12,14);5-6,8-10,12,14H,4H2,1-3H3,(H,11,13);4-8,10-12H,3H2,1-2H3/t6-,7+,8-,10+,11-;5-,6+,8-,9+,10-;4-,5+,6-,7+,8-/m111/s1
InChIKeyLBWMIJAMFPJKHN-WTJKMUBQSA-N
MW690.30 g/mol
LogP-1.29
Rot. Bonds8

About (2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide

(2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide (PubChem CID 159305594) has the molecular formula C29H56ClN3O11S and a molecular weight of 690.30 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide
PubChem CID159305594
Molecular FormulaC29H56ClN3O11S
Molecular Weight690.30 g/mol
Exact Mass689.33
IUPAC Name(2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide
SMILESCC(=O)N[C@@H]1[C@H](O)[C@H](C)[C@@H](CO)O[C@H]1C.C[C@H]1[C@@H](O)[C@@H](NC(=O)CCS)[C@H](C)O[C@@H]1CO.C[C@H]1[C@@H](O)[C@@H](NCl)[C@H](C)O[C@@H]1CO
InChIInChI=1S/C11H21NO4S.C10H19NO4.C8H16ClNO3/c1-6-8(5-13)16-7(2)10(11(6)15)12-9(14)3-4-17;1-5-8(4-12)15-6(2)9(10(5)14)11-7(3)13;1-4-6(3-11)13-5(2)7(10-9)8(4)12/h6-8,10-11,13,15,17H,3-5H2,1-2H3,(H,12,14);5-6,8-10,12,14H,4H2,1-3H3,(H,11,13);4-8,10-12H,3H2,1-2H3/t6-,7+,8-,10+,11-;5-,6+,8-,9+,10-;4-,5+,6-,7+,8-/m111/s1
InChIKeyLBWMIJAMFPJKHN-WTJKMUBQSA-N
XLogP-1.29
TPSA219.30 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.30
LogP ≤ 5-1.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide with MolForge

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Related Compounds

N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 134413629
N-[(2S,3S,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 134413631
N-[(4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 70930767
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 177167947
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 58911480
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]butanamide
CID 76510956
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]butanamide
CID 57326091
N-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-5-methyl-2-[methyl(phosphanyl)phosphanyl]oxyoxan-3-yl]acetamide
CID 161247715
N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
CID 90277174
N-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
CID 118532689
N-[5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 165377984
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide?
The IUPAC name of (2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide (CID 159305594) is (2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide.
What is the SMILES notation for (2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide?
The canonical SMILES for (2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide is CC(=O)N[C@@H]1[C@H](O)[C@H](C)[C@@H](CO)O[C@H]1C.C[C@H]1[C@@H](O)[C@@H](NC(=O)CCS)[C@H](C)O[C@@H]1CO.C[C@H]1[C@@H](O)[C@@H](NCl)[C@H](C)O[C@@H]1CO.
What is the InChIKey of (2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide?
The InChIKey is LBWMIJAMFPJKHN-WTJKMUBQSA-N. The full InChI is InChI=1S/C11H21NO4S.C10H19NO4.C8H16ClNO3/c1-6-8(5-13)16-7(2)10(11(6)15)12-9(14)3-4-17;1-5-8(4-12)15-6(2)9(10(5)14)11-7(3)13;1-4-6(3-11)13-5(2)7(10-9)8(4)12/h6-8,10-11,13,15,17H,3-5H2,1-2H3,(H,12,14);5-6,8-10,12,14H,4H2,1-3H3,(H,11,13);4-8,10-12H,3H2,1-2H3/t6-,7+,8-,10+,11-;5-,6+,8-,9+,10-;4-,5+,6-,7+,8-/m111/s1.
What are the key properties of (2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide?
(2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide has a molecular weight of 690.30 g/mol, XLogP of -1.29, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide is sourced from PubChem (CID 159305594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).