1,3-bis[4-[(2S,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]sulfanylphenyl]urea

C37H52N2O21S2 — CID 13278999

IUPAC1,3-bis[4-[(2S,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]sulfanylphenyl]urea
SMILESO=C(Nc1ccc(S[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)Nc1ccc(S[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/C37H52N2O21S2/c40-9-17-21(44)23(46)27(50)33(55-17)59-31-19(11-42)57-35(29(52)25(31)48)61-15-5-1-13(2-6-15)38-37(54)39-14-3-7-16(8-4-14)62-36-30(53)26(49)32(20(12-43)58-36)60-34-28(51)24(47)22(45)18(10-41)56-34/h1-8,17-36,40-53H,9-12H2,(H2,38,39,54)/t17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+/m1/s1
InChIKeyHOBBJUUCQPKGFM-DPQXKDDXSA-N
MW924.95 g/mol
LogP-5.24
Rot. Bonds14

About 1,3-bis[4-[(2S,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]sulfanylphenyl]urea

1,3-bis[4-[(2S,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]sulfanylphenyl]urea (PubChem CID 13278999) has the molecular formula C37H52N2O21S2 and a molecular weight of 924.95 g/mol. Its IUPAC name is 1,3-bis[4-[(2S,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]sulfanylphenyl]urea.

Molecular Properties

Compound Name1,3-bis[4-[(2S,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]sulfanylphenyl]urea
PubChem CID13278999
Molecular FormulaC37H52N2O21S2
Molecular Weight924.95 g/mol
Exact Mass924.25
IUPAC Name1,3-bis[4-[(2S,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]sulfanylphenyl]urea
SMILESO=C(Nc1ccc(S[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)Nc1ccc(S[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/C37H52N2O21S2/c40-9-17-21(44)23(46)27(50)33(55-17)59-31-19(11-42)57-35(29(52)25(31)48)61-15-5-1-13(2-6-15)38-37(54)39-14-3-7-16(8-4-14)62-36-30(53)26(49)32(20(12-43)58-36)60-34-28(51)24(47)22(45)18(10-41)56-34/h1-8,17-36,40-53H,9-12H2,(H2,38,39,54)/t17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+/m1/s1
InChIKeyHOBBJUUCQPKGFM-DPQXKDDXSA-N
XLogP-5.24
TPSA379.73 Ų
H-Bond Donors16
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.95
LogP ≤ 5-5.24
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1023

Analyze 1,3-bis[4-[(2S,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]sulfanylphenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[(2S,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]sulfanylphenyl]urea?
The IUPAC name of 1,3-bis[4-[(2S,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]sulfanylphenyl]urea (CID 13278999) is 1,3-bis[4-[(2S,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]sulfanylphenyl]urea.
What is the SMILES notation for 1,3-bis[4-[(2S,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]sulfanylphenyl]urea?
The canonical SMILES for 1,3-bis[4-[(2S,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]sulfanylphenyl]urea is O=C(Nc1ccc(S[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)Nc1ccc(S[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 1,3-bis[4-[(2S,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]sulfanylphenyl]urea?
The InChIKey is HOBBJUUCQPKGFM-DPQXKDDXSA-N. The full InChI is InChI=1S/C37H52N2O21S2/c40-9-17-21(44)23(46)27(50)33(55-17)59-31-19(11-42)57-35(29(52)25(31)48)61-15-5-1-13(2-6-15)38-37(54)39-14-3-7-16(8-4-14)62-36-30(53)26(49)32(20(12-43)58-36)60-34-28(51)24(47)22(45)18(10-41)56-34/h1-8,17-36,40-53H,9-12H2,(H2,38,39,54)/t17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+/m1/s1.
What are the key properties of 1,3-bis[4-[(2S,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]sulfanylphenyl]urea?
1,3-bis[4-[(2S,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]sulfanylphenyl]urea has a molecular weight of 924.95 g/mol, XLogP of -5.24, 14 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[(2S,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]sulfanylphenyl]urea is sourced from PubChem (CID 13278999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).