(4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one

C6H12N2O4 — CID 101067779

IUPAC(4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one
SMILESCN1N[C@@H](CO)[C@@H](O)[C@H](O)C1=O
InChIInChI=1S/C6H12N2O4/c1-8-6(12)5(11)4(10)3(2-9)7-8/h3-5,7,9-11H,2H2,1H3/t3-,4+,5-/m0/s1
InChIKeyLDEVBFMARRTWOC-LMVFSUKVSA-N
MW176.17 g/mol
LogP-2.95
Rot. Bonds1

About (4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one

(4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one (PubChem CID 101067779) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is (4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one.

Molecular Properties

Compound Name(4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one
PubChem CID101067779
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name(4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one
SMILESCN1N[C@@H](CO)[C@@H](O)[C@H](O)C1=O
InChIInChI=1S/C6H12N2O4/c1-8-6(12)5(11)4(10)3(2-9)7-8/h3-5,7,9-11H,2H2,1H3/t3-,4+,5-/m0/s1
InChIKeyLDEVBFMARRTWOC-LMVFSUKVSA-N
XLogP-2.95
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-2.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one
CID 85212921
4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-4,5-dihydropyridazin-3-one
CID 85221599
(3R,4S,5R,6S)-1,3,4,5-tetrahydroxy-6-(hydroxymethyl)piperidin-2-one
CID 101158160
(4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one
CID 172642030
3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one
CID 5018466
(3S,4R,5R)-3,4,5-trihydroxy-1-(2-hydroxyethyl)piperidin-2-one
CID 44566015
7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one
CID 177139524
(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 59918213
(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-2-one
CID 89395311
3,4-dihydroxy-1-(2-hydroxyethyl)pyrrolidin-2-one
CID 123921476
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-3,4-diol
CID 177364855
(5S,6R)-5,6-dihydroxy-1-methyl-1,3-diazinane-2,4-dione
CID 131118895

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one?
The IUPAC name of (4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one (CID 101067779) is (4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one.
What is the SMILES notation for (4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one?
The canonical SMILES for (4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one is CN1N[C@@H](CO)[C@@H](O)[C@H](O)C1=O.
What is the InChIKey of (4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one?
The InChIKey is LDEVBFMARRTWOC-LMVFSUKVSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-8-6(12)5(11)4(10)3(2-9)7-8/h3-5,7,9-11H,2H2,1H3/t3-,4+,5-/m0/s1.
What are the key properties of (4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one?
(4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one has a molecular weight of 176.17 g/mol, XLogP of -2.95, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one is sourced from PubChem (CID 101067779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).