[(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate

C33H41N2O9PS — CID 141256437

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1O[C@@H](NC(=S)NC2CCCCC2P(c2ccccc2)c2ccccc2)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C33H41N2O9PS/c1-20(36)40-19-27-29(41-21(2)37)30(42-22(3)38)31(43-23(4)39)32(44-27)35-33(46)34-26-17-11-12-18-28(26)45(24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-10,13-16,26-32H,11-12,17-19H2,1-4H3,(H2,34,35,46)/t26?,27-,28?,29-,30+,31-,32-/m1/s1/i1D,2D,3D,4D
InChIKeyWIEZEUKHERKPDA-JADLSEQSSA-N
MW676.76 g/mol
LogP2.98
Rot. Bonds14

About [(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate (PubChem CID 141256437) has the molecular formula C33H41N2O9PS and a molecular weight of 676.76 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate
PubChem CID141256437
Molecular FormulaC33H41N2O9PS
Molecular Weight676.76 g/mol
Exact Mass676.25
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1O[C@@H](NC(=S)NC2CCCCC2P(c2ccccc2)c2ccccc2)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C33H41N2O9PS/c1-20(36)40-19-27-29(41-21(2)37)30(42-22(3)38)31(43-23(4)39)32(44-27)35-33(46)34-26-17-11-12-18-28(26)45(24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-10,13-16,26-32H,11-12,17-19H2,1-4H3,(H2,34,35,46)/t26?,27-,28?,29-,30+,31-,32-/m1/s1/i1D,2D,3D,4D
InChIKeyWIEZEUKHERKPDA-JADLSEQSSA-N
XLogP2.98
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.76
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 102219779
[3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 164887258
[(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,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
[(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 91754128
[3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 5363691
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 124922572
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 169408017
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(benzenecarbonothioylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102018068
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 51670173
[3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 4279026
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate
CID 44581228

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate (CID 141256437) is [(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1O[C@@H](NC(=S)NC2CCCCC2P(c2ccccc2)c2ccccc2)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is WIEZEUKHERKPDA-JADLSEQSSA-N. The full InChI is InChI=1S/C33H41N2O9PS/c1-20(36)40-19-27-29(41-21(2)37)30(42-22(3)38)31(43-23(4)39)32(44-27)35-33(46)34-26-17-11-12-18-28(26)45(24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-10,13-16,26-32H,11-12,17-19H2,1-4H3,(H2,34,35,46)/t26?,27-,28?,29-,30+,31-,32-/m1/s1/i1D,2D,3D,4D.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate?
[(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 676.76 g/mol, XLogP of 2.98, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141256437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).