(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol

C15H18N2O3S — CID 6708380

IUPAC(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol
SMILESOCc1ccc([C@H](O)C[C@H](O)CSc2ncccn2)cc1
InChIInChI=1S/C15H18N2O3S/c18-9-11-2-4-12(5-3-11)14(20)8-13(19)10-21-15-16-6-1-7-17-15/h1-7,13-14,18-20H,8-10H2/t13-,14+/m0/s1
InChIKeyLTJGPTJREYIFIV-UONOGXRCSA-N
MW306.39 g/mol
LogP1.55
Rot. Bonds7

About (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol

(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol (PubChem CID 6708380) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol
PubChem CID6708380
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol
SMILESOCc1ccc([C@H](O)C[C@H](O)CSc2ncccn2)cc1
InChIInChI=1S/C15H18N2O3S/c18-9-11-2-4-12(5-3-11)14(20)8-13(19)10-21-15-16-6-1-7-17-15/h1-7,13-14,18-20H,8-10H2/t13-,14+/m0/s1
InChIKeyLTJGPTJREYIFIV-UONOGXRCSA-N
XLogP1.55
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol?
The IUPAC name of (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol (CID 6708380) is (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol.
What is the SMILES notation for (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol?
The canonical SMILES for (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol is OCc1ccc([C@H](O)C[C@H](O)CSc2ncccn2)cc1.
What is the InChIKey of (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol?
The InChIKey is LTJGPTJREYIFIV-UONOGXRCSA-N. The full InChI is InChI=1S/C15H18N2O3S/c18-9-11-2-4-12(5-3-11)14(20)8-13(19)10-21-15-16-6-1-7-17-15/h1-7,13-14,18-20H,8-10H2/t13-,14+/m0/s1.
What are the key properties of (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol?
(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol has a molecular weight of 306.39 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol is sourced from PubChem (CID 6708380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).