6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione

C22H24N2O6S — CID 11259335

IUPAC6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione
SMILESOC[C@H]1O[C@@H](Oc2ccc(C3=NC(=S)NC(c4ccccc4)C3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H24N2O6S/c25-11-17-18(26)19(27)20(28)21(30-17)29-14-8-6-13(7-9-14)16-10-15(23-22(31)24-16)12-4-2-1-3-5-12/h1-9,15,17-21,25-28H,10-11H2,(H,23,31)/t15?,17-,18-,19+,20-,21-/m1/s1
InChIKeyBPHDNWWZAVWBMQ-UZQFATADSA-N
MW444.51 g/mol
LogP0.67
Rot. Bonds5

About 6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione

6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione (PubChem CID 11259335) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione
PubChem CID11259335
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione
SMILESOC[C@H]1O[C@@H](Oc2ccc(C3=NC(=S)NC(c4ccccc4)C3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H24N2O6S/c25-11-17-18(26)19(27)20(28)21(30-17)29-14-8-6-13(7-9-14)16-10-15(23-22(31)24-16)12-4-2-1-3-5-12/h1-9,15,17-21,25-28H,10-11H2,(H,23,31)/t15?,17-,18-,19+,20-,21-/m1/s1
InChIKeyBPHDNWWZAVWBMQ-UZQFATADSA-N
XLogP0.67
TPSA123.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione with MolForge

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Related Compounds

(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101471944
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione (CID 11259335) is 6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione is OC[C@H]1O[C@@H](Oc2ccc(C3=NC(=S)NC(c4ccccc4)C3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione?
The InChIKey is BPHDNWWZAVWBMQ-UZQFATADSA-N. The full InChI is InChI=1S/C22H24N2O6S/c25-11-17-18(26)19(27)20(28)21(30-17)29-14-8-6-13(7-9-14)16-10-15(23-22(31)24-16)12-4-2-1-3-5-12/h1-9,15,17-21,25-28H,10-11H2,(H,23,31)/t15?,17-,18-,19+,20-,21-/m1/s1.
What are the key properties of 6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione?
6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione has a molecular weight of 444.51 g/mol, XLogP of 0.67, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 11259335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).