[(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate

C21H27N3O3S — CID 158354195

IUPAC[(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate
SMILESCNCC1[C@H](C)C(COC(=O)c2ccccc2)O[C@@H](Sc2ncccn2)[C@H]1C
InChIInChI=1S/C21H27N3O3S/c1-14-17(12-22-3)15(2)20(28-21-23-10-7-11-24-21)27-18(14)13-26-19(25)16-8-5-4-6-9-16/h4-11,14-15,17-18,20,22H,12-13H2,1-3H3/t14-,15-,17?,18?,20-/m0/s1
InChIKeyBZXBKMGTLJSJOR-AXACCUSKSA-N
MW401.53 g/mol
LogP3.26
Rot. Bonds7

About [(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate

[(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 158354195) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is [(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate
PubChem CID158354195
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name[(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate
SMILESCNCC1[C@H](C)C(COC(=O)c2ccccc2)O[C@@H](Sc2ncccn2)[C@H]1C
InChIInChI=1S/C21H27N3O3S/c1-14-17(12-22-3)15(2)20(28-21-23-10-7-11-24-21)27-18(14)13-26-19(25)16-8-5-4-6-9-16/h4-11,14-15,17-18,20,22H,12-13H2,1-3H3/t14-,15-,17?,18?,20-/m0/s1
InChIKeyBZXBKMGTLJSJOR-AXACCUSKSA-N
XLogP3.26
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 118241367
(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate
CID 139571779
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate
CID 126497699
(5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate
CID 157314005
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate
CID 22865608
[(4R,5R)-5-(benzoyloxymethyl)-2-methoxy-1,3-dioxolan-4-yl]methyl benzoate
CID 10547255
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
CID 174135255

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate (CID 158354195) is [(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate is CNCC1[C@H](C)C(COC(=O)c2ccccc2)O[C@@H](Sc2ncccn2)[C@H]1C.
What is the InChIKey of [(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate?
The InChIKey is BZXBKMGTLJSJOR-AXACCUSKSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14-17(12-22-3)15(2)20(28-21-23-10-7-11-24-21)27-18(14)13-26-19(25)16-8-5-4-6-9-16/h4-11,14-15,17-18,20,22H,12-13H2,1-3H3/t14-,15-,17?,18?,20-/m0/s1.
What are the key properties of [(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate?
[(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 401.53 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 158354195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).