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

C22H24N2O5S — CID 11304922

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-2-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(-c2ncccn2)s1
InChIInChI=1S/C22H24N2O5S/c1-12-3-4-13(21-20(28)19(27)18(26)16(11-25)29-21)9-14(12)10-15-5-6-17(30-15)22-23-7-2-8-24-22/h2-9,16,18-21,25-28H,10-11H2,1H3/t16-,18-,19+,20-,21+/m1/s1
InChIKeyMCGHXGVCRJMDGV-RQXATKFSSA-N
MW428.51 g/mol
LogP1.62
Rot. Bonds5

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 11304922) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-2-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-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID11304922
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-2-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(-c2ncccn2)s1
InChIInChI=1S/C22H24N2O5S/c1-12-3-4-13(21-20(28)19(27)18(26)16(11-25)29-21)9-14(12)10-15-5-6-17(30-15)22-23-7-2-8-24-22/h2-9,16,18-21,25-28H,10-11H2,1H3/t16-,18-,19+,20-,21+/m1/s1
InChIKeyMCGHXGVCRJMDGV-RQXATKFSSA-N
XLogP1.62
TPSA115.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-2-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-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol (CID 11304922) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-2-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-pyrimidin-2-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-pyrimidin-2-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(-c2ncccn2)s1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is MCGHXGVCRJMDGV-RQXATKFSSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-12-3-4-13(21-20(28)19(27)18(26)16(11-25)29-21)9-14(12)10-15-5-6-17(30-15)22-23-7-2-8-24-22/h2-9,16,18-21,25-28H,10-11H2,1H3/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 428.51 g/mol, XLogP of 1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 11304922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).