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

C15H17N3O5S — CID 90833021

IUPAC(4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cnc(S(C)(=O)=O)nc2)c1O
InChIInChI=1S/C15H17N3O5S/c1-14-4-5-15(2,23-14)10-9(14)11(19)18(12(10)20)8-6-16-13(17-7-8)24(3,21)22/h6-7,19-20H,4-5H2,1-3H3/t14-,15+
InChIKeyGJHBDJDPVFVTEZ-GASCZTMLSA-N
MW351.38 g/mol
LogP1.34
Rot. Bonds2

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

(4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90833021) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is (4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90833021
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name(4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cnc(S(C)(=O)=O)nc2)c1O
InChIInChI=1S/C15H17N3O5S/c1-14-4-5-15(2,23-14)10-9(14)11(19)18(12(10)20)8-6-16-13(17-7-8)24(3,21)22/h6-7,19-20H,4-5H2,1-3H3/t14-,15+
InChIKeyGJHBDJDPVFVTEZ-GASCZTMLSA-N
XLogP1.34
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90833021) is (4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is C[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cnc(S(C)(=O)=O)nc2)c1O.
What is the InChIKey of (4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is GJHBDJDPVFVTEZ-GASCZTMLSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-14-4-5-15(2,23-14)10-9(14)11(19)18(12(10)20)8-6-16-13(17-7-8)24(3,21)22/h6-7,19-20H,4-5H2,1-3H3/t14-,15+.
What are the key properties of (4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
(4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 351.38 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90833021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).