[4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea

C20H24N2O7S — CID 42605877

IUPAC[4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea
SMILESNC(=O)Nc1ccc(Cc2ccc(O)cc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H24N2O7S/c21-20(28)22-12-4-1-10(2-5-12)7-11-3-6-13(24)8-14(11)29-19-18(27)17(26)16(25)15(9-23)30-19/h1-6,8,15-19,23-27H,7,9H2,(H3,21,22,28)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyDJCAHUUMRZCIRJ-UJWQCDCRSA-N
MW436.49 g/mol
LogP0.37
Rot. Bonds6

About [4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea

[4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea (PubChem CID 42605877) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is [4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name[4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea
PubChem CID42605877
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name[4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea
SMILESNC(=O)Nc1ccc(Cc2ccc(O)cc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H24N2O7S/c21-20(28)22-12-4-1-10(2-5-12)7-11-3-6-13(24)8-14(11)29-19-18(27)17(26)16(25)15(9-23)30-19/h1-6,8,15-19,23-27H,7,9H2,(H3,21,22,28)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyDJCAHUUMRZCIRJ-UJWQCDCRSA-N
XLogP0.37
TPSA165.50 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 50.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea?
The IUPAC name of [4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea (CID 42605877) is [4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea.
What is the SMILES notation for [4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea?
The canonical SMILES for [4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea is NC(=O)Nc1ccc(Cc2ccc(O)cc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea?
The InChIKey is DJCAHUUMRZCIRJ-UJWQCDCRSA-N. The full InChI is InChI=1S/C20H24N2O7S/c21-20(28)22-12-4-1-10(2-5-12)7-11-3-6-13(24)8-14(11)29-19-18(27)17(26)16(25)15(9-23)30-19/h1-6,8,15-19,23-27H,7,9H2,(H3,21,22,28)/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of [4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea?
[4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea has a molecular weight of 436.49 g/mol, XLogP of 0.37, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea is sourced from PubChem (CID 42605877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).