[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate

C20H32N4O9S — CID 9499893

IUPAC[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)NN2CCN(C)CC2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H32N4O9S/c1-11(25)29-10-15-16(30-12(2)26)17(31-13(3)27)18(32-14(4)28)19(33-15)21-20(34)22-24-8-6-23(5)7-9-24/h15-19H,6-10H2,1-5H3,(H2,21,22,34)/t15-,16+,17+,18+,19-/m1/s1
InChIKeyWKYBQUMXVCVXDC-HVMFNXBNSA-N
MW504.56 g/mol
LogP-1.30
Rot. Bonds7

About [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate

[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 9499893) has the molecular formula C20H32N4O9S and a molecular weight of 504.56 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate
PubChem CID9499893
Molecular FormulaC20H32N4O9S
Molecular Weight504.56 g/mol
Exact Mass504.19
IUPAC Name[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)NN2CCN(C)CC2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H32N4O9S/c1-11(25)29-10-15-16(30-12(2)26)17(31-13(3)27)18(32-14(4)28)19(33-15)21-20(34)22-24-8-6-23(5)7-9-24/h15-19H,6-10H2,1-5H3,(H2,21,22,34)/t15-,16+,17+,18+,19-/m1/s1
InChIKeyWKYBQUMXVCVXDC-HVMFNXBNSA-N
XLogP-1.30
TPSA144.97 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate
CID 124924107
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate
CID 124924108
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 15928189
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 102219779
[(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
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate
CID 71745679
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid
CID 18637494
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 23245602
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate (CID 9499893) is [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=S)NN2CCN(C)CC2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate?
The InChIKey is WKYBQUMXVCVXDC-HVMFNXBNSA-N. The full InChI is InChI=1S/C20H32N4O9S/c1-11(25)29-10-15-16(30-12(2)26)17(31-13(3)27)18(32-14(4)28)19(33-15)21-20(34)22-24-8-6-23(5)7-9-24/h15-19H,6-10H2,1-5H3,(H2,21,22,34)/t15-,16+,17+,18+,19-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 504.56 g/mol, XLogP of -1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 9499893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).