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

C20H30N4O13S2 — CID 57398318

IUPAC1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea
SMILESNS(=O)(=O)c1ccc(C(=O)NNC(=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/C20H30N4O13S2/c21-39(33,34)8-3-1-7(2-4-8)17(32)23-24-20(38)22-18-14(30)13(29)16(10(6-26)35-18)37-19-15(31)12(28)11(27)9(5-25)36-19/h1-4,9-16,18-19,25-31H,5-6H2,(H,23,32)(H2,21,33,34)(H2,22,24,38)/t9-,10-,11-,12+,13-,14-,15-,16-,18-,19-/m1/s1
InChIKeyUWEDBHSAACZEPG-PXNBZHPASA-N
MW598.61 g/mol
LogP-5.93
Rot. Bonds7

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

1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea (PubChem CID 57398318) has the molecular formula C20H30N4O13S2 and a molecular weight of 598.61 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea
PubChem CID57398318
Molecular FormulaC20H30N4O13S2
Molecular Weight598.61 g/mol
Exact Mass598.13
IUPAC Name1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea
SMILESNS(=O)(=O)c1ccc(C(=O)NNC(=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/C20H30N4O13S2/c21-39(33,34)8-3-1-7(2-4-8)17(32)23-24-20(38)22-18-14(30)13(29)16(10(6-26)35-18)37-19-15(31)12(28)11(27)9(5-25)36-19/h1-4,9-16,18-19,25-31H,5-6H2,(H,23,32)(H2,21,33,34)(H2,22,24,38)/t9-,10-,11-,12+,13-,14-,15-,16-,18-,19-/m1/s1
InChIKeyUWEDBHSAACZEPG-PXNBZHPASA-N
XLogP-5.93
TPSA282.62 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 5-5.93
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea?
The IUPAC name of 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea (CID 57398318) is 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea?
The canonical SMILES for 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea is NS(=O)(=O)c1ccc(C(=O)NNC(=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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea?
The InChIKey is UWEDBHSAACZEPG-PXNBZHPASA-N. The full InChI is InChI=1S/C20H30N4O13S2/c21-39(33,34)8-3-1-7(2-4-8)17(32)23-24-20(38)22-18-14(30)13(29)16(10(6-26)35-18)37-19-15(31)12(28)11(27)9(5-25)36-19/h1-4,9-16,18-19,25-31H,5-6H2,(H,23,32)(H2,21,33,34)(H2,22,24,38)/t9-,10-,11-,12+,13-,14-,15-,16-,18-,19-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea?
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea has a molecular weight of 598.61 g/mol, XLogP of -5.93, 7 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea is sourced from PubChem (CID 57398318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).