[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate

C18H27N3O9S — CID 71745679

IUPAC[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](NC(=S)/N=C/N(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H27N3O9S/c1-9(22)26-7-13-14(27-10(2)23)15(28-11(3)24)16(29-12(4)25)17(30-13)20-18(31)19-8-21(5)6/h8,13-17H,7H2,1-6H3,(H,20,31)/b19-8+/t13-,14-,15+,16+,17+/m1/s1
InChIKeyKMTPWOOZXPFPIC-DRXNVSNDSA-N
MW461.49 g/mol
LogP-0.47
Rot. Bonds7

About [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate (PubChem CID 71745679) has the molecular formula C18H27N3O9S and a molecular weight of 461.49 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate
PubChem CID71745679
Molecular FormulaC18H27N3O9S
Molecular Weight461.49 g/mol
Exact Mass461.15
IUPAC Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](NC(=S)/N=C/N(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H27N3O9S/c1-9(22)26-7-13-14(27-10(2)23)15(28-11(3)24)16(29-12(4)25)17(30-13)20-18(31)19-8-21(5)6/h8,13-17H,7H2,1-6H3,(H,20,31)/b19-8+/t13-,14-,15+,16+,17+/m1/s1
InChIKeyKMTPWOOZXPFPIC-DRXNVSNDSA-N
XLogP-0.47
TPSA142.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate 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

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 15928189
2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid
CID 18637494
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 129449139
[3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 3907785
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate
CID 124924108
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate
CID 124924107
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 23245602
[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate
CID 72826067
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate
CID 102461635
[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 9499893
[3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 164887258

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate (CID 71745679) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](NC(=S)/N=C/N(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate?
The InChIKey is KMTPWOOZXPFPIC-DRXNVSNDSA-N. The full InChI is InChI=1S/C18H27N3O9S/c1-9(22)26-7-13-14(27-10(2)23)15(28-11(3)24)16(29-12(4)25)17(30-13)20-18(31)19-8-21(5)6/h8,13-17H,7H2,1-6H3,(H,20,31)/b19-8+/t13-,14-,15+,16+,17+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 461.49 g/mol, XLogP of -0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71745679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).