1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea

C20H31N3O12S2 — CID 57401764

IUPAC1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H31N3O12S2/c21-37(31,32)9-3-1-8(2-4-9)5-22-20(36)23-18-15(29)14(28)17(11(7-25)33-18)35-19-16(30)13(27)12(26)10(6-24)34-19/h1-4,10-19,24-30H,5-7H2,(H2,21,31,32)(H2,22,23,36)/t10-,11-,12+,13+,14-,15-,16-,17-,18-,19+/m1/s1
InChIKeyNEJCLTSPAQHOPT-BAGUKLQFSA-N
MW569.61 g/mol
LogP-5.08
Rot. Bonds8

About 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea

1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea (PubChem CID 57401764) has the molecular formula C20H31N3O12S2 and a molecular weight of 569.61 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea
PubChem CID57401764
Molecular FormulaC20H31N3O12S2
Molecular Weight569.61 g/mol
Exact Mass569.13
IUPAC Name1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H31N3O12S2/c21-37(31,32)9-3-1-8(2-4-9)5-22-20(36)23-18-15(29)14(28)17(11(7-25)33-18)35-19-16(30)13(27)12(26)10(6-24)34-19/h1-4,10-19,24-30H,5-7H2,(H2,21,31,32)(H2,22,23,36)/t10-,11-,12+,13+,14-,15-,16-,17-,18-,19+/m1/s1
InChIKeyNEJCLTSPAQHOPT-BAGUKLQFSA-N
XLogP-5.08
TPSA253.52 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 5-5.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea?
The IUPAC name of 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea (CID 57401764) is 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea?
The canonical SMILES for 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea is NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea?
The InChIKey is NEJCLTSPAQHOPT-BAGUKLQFSA-N. The full InChI is InChI=1S/C20H31N3O12S2/c21-37(31,32)9-3-1-8(2-4-9)5-22-20(36)23-18-15(29)14(28)17(11(7-25)33-18)35-19-16(30)13(27)12(26)10(6-24)34-19/h1-4,10-19,24-30H,5-7H2,(H2,21,31,32)(H2,22,23,36)/t10-,11-,12+,13+,14-,15-,16-,17-,18-,19+/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea?
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea has a molecular weight of 569.61 g/mol, XLogP of -5.08, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea is sourced from PubChem (CID 57401764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).