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

C22H24N2O5S — CID 66608038

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-5-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(-c2cncnc2)s1
InChIInChI=1S/C22H24N2O5S/c1-12-2-3-13(22-21(28)20(27)19(26)17(10-25)29-22)6-14(12)7-16-4-5-18(30-16)15-8-23-11-24-9-15/h2-6,8-9,11,17,19-22,25-28H,7,10H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyOZBCIKYRFVTDMK-VOFPXKNKSA-N
MW428.51 g/mol
LogP1.62
Rot. Bonds5

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 66608038) 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-5-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-5-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID66608038
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-5-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(-c2cncnc2)s1
InChIInChI=1S/C22H24N2O5S/c1-12-2-3-13(22-21(28)20(27)19(26)17(10-25)29-22)6-14(12)7-16-4-5-18(30-16)15-8-23-11-24-9-15/h2-6,8-9,11,17,19-22,25-28H,7,10H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyOZBCIKYRFVTDMK-VOFPXKNKSA-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-5-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-5-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-5-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol (CID 66608038) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-5-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-5-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-5-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(-c2cncnc2)s1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is OZBCIKYRFVTDMK-VOFPXKNKSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-12-2-3-13(22-21(28)20(27)19(26)17(10-25)29-22)6-14(12)7-16-4-5-18(30-16)15-8-23-11-24-9-15/h2-6,8-9,11,17,19-22,25-28H,7,10H2,1H3/t17-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyrimidin-5-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-5-ylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 66608038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).