[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate

C21H25N3O11S — CID 10720912

IUPAC[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H25N3O11S/c1-10(25)31-9-16-18(32-11(2)26)19(33-12(3)27)17(20(35-16)34-13(4)28)23-21(36)22-14-5-7-15(8-6-14)24(29)30/h5-8,16-20H,9H2,1-4H3,(H2,22,23,36)/t16-,17-,18-,19-,20-/m1/s1
InChIKeyLZCSHJAIWZRLLI-LASHMREHSA-N
MW527.51 g/mol
LogP0.96
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 10720912) has the molecular formula C21H25N3O11S and a molecular weight of 527.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
PubChem CID10720912
Molecular FormulaC21H25N3O11S
Molecular Weight527.51 g/mol
Exact Mass527.12
IUPAC Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H25N3O11S/c1-10(25)31-9-16-18(32-11(2)26)19(33-12(3)27)17(20(35-16)34-13(4)28)23-21(36)22-14-5-7-15(8-6-14)24(29)30/h5-8,16-20H,9H2,1-4H3,(H2,22,23,36)/t16-,17-,18-,19-,20-/m1/s1
InChIKeyLZCSHJAIWZRLLI-LASHMREHSA-N
XLogP0.96
TPSA181.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(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
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate
CID 118535953
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate
CID 11825649
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate
CID 101089617
[3,4-diacetyloxy-5-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 4138276
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 164941067
[(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate
CID 132518473
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
CID 122219989
[4,5-diacetyloxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl]oxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 14299941
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101336201

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate (CID 10720912) is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
The InChIKey is LZCSHJAIWZRLLI-LASHMREHSA-N. The full InChI is InChI=1S/C21H25N3O11S/c1-10(25)31-9-16-18(32-11(2)26)19(33-12(3)27)17(20(35-16)34-13(4)28)23-21(36)22-14-5-7-15(8-6-14)24(29)30/h5-8,16-20H,9H2,1-4H3,(H2,22,23,36)/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 527.51 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10720912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).