(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol

C23H25NO5S — CID 71770704

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2cccnc2)s1
InChIInChI=1S/C23H25NO5S/c1-13-4-5-14(23-22(28)21(27)20(26)18(12-25)29-23)9-16(13)10-17-6-7-19(30-17)15-3-2-8-24-11-15/h2-9,11,18,20-23,25-28H,10,12H2,1H3/t18-,20-,21+,22-,23+/m1/s1
InChIKeyCONNDCLCLLMVFT-IFPLKCGESA-N
MW427.52 g/mol
LogP2.22
Rot. Bonds5

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 71770704) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID71770704
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2cccnc2)s1
InChIInChI=1S/C23H25NO5S/c1-13-4-5-14(23-22(28)21(27)20(26)18(12-25)29-23)9-16(13)10-17-6-7-19(30-17)15-3-2-8-24-11-15/h2-9,11,18,20-23,25-28H,10,12H2,1H3/t18-,20-,21+,22-,23+/m1/s1
InChIKeyCONNDCLCLLMVFT-IFPLKCGESA-N
XLogP2.22
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol with MolForge

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Related Compounds

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CID 69624867
CID 11304922
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CID 25224975
CID 25224975
CID 53320044
CID 53320044
CID 66608038
CID 66608038
CID 71770819
CID 71770819
CID 135360653
CID 135360653
CID 46229189
CID 46229189
CID 49846648
CID 49846648
CID 11201648
CID 11201648
CID 46930428
CID 46930428
CID 52917434
CID 52917434

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol (CID 71770704) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol is Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2cccnc2)s1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is CONNDCLCLLMVFT-IFPLKCGESA-N. The full InChI is InChI=1S/C23H25NO5S/c1-13-4-5-14(23-22(28)21(27)20(26)18(12-25)29-23)9-16(13)10-17-6-7-19(30-17)15-3-2-8-24-11-15/h2-9,11,18,20-23,25-28H,10,12H2,1H3/t18-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 427.52 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 71770704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).