(4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

C15H17N3O3S — CID 90741765

IUPAC(4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESCSc1ncc(-n2c(O)c3c(c2O)[C@]2(C)CC[C@@]3(C)O2)cn1
InChIInChI=1S/C15H17N3O3S/c1-14-4-5-15(2,21-14)10-9(14)11(19)18(12(10)20)8-6-16-13(22-3)17-7-8/h6-7,19-20H,4-5H2,1-3H3/t14-,15+
InChIKeyUILCSPQMGUWZNW-GASCZTMLSA-N
MW319.39 g/mol
LogP2.65
Rot. Bonds2

About (4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

(4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90741765) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is (4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90741765
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name(4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESCSc1ncc(-n2c(O)c3c(c2O)[C@]2(C)CC[C@@]3(C)O2)cn1
InChIInChI=1S/C15H17N3O3S/c1-14-4-5-15(2,21-14)10-9(14)11(19)18(12(10)20)8-6-16-13(22-3)17-7-8/h6-7,19-20H,4-5H2,1-3H3/t14-,15+
InChIKeyUILCSPQMGUWZNW-GASCZTMLSA-N
XLogP2.65
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol with MolForge

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Related Compounds

7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
CID 54071022
2-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
CID 54443624
5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile
CID 90771257
(4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90833021

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90741765) is (4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is CSc1ncc(-n2c(O)c3c(c2O)[C@]2(C)CC[C@@]3(C)O2)cn1.
What is the InChIKey of (4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is UILCSPQMGUWZNW-GASCZTMLSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-14-4-5-15(2,21-14)10-9(14)11(19)18(12(10)20)8-6-16-13(22-3)17-7-8/h6-7,19-20H,4-5H2,1-3H3/t14-,15+.
What are the key properties of (4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
(4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 319.39 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90741765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).