1,3-dimethyl-5-({[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 208000
• Molecular Formular: C13H19N3O8
• Molecular Mass: 345.30526
• Monoisotopic Mass: 345.11721458
• SMILES: N1(C(=O)N(C(=O)C(=CN[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)C1=O)C)C
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC=C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C13H19N3O8/c1-15-10(20)5(11(21)16(2)13(15)23)3-14-7-9(19)8(18)6(4-17)24-12(7)22/h3,6-9,12,14,17-19,22H,4H2,1-2H3/t6-,7-,8-,9-,12-/m1/s1
• InChIKey: KMBFZFSAECWXAX-ZTVJRRTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-({[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-dimethyl-5-({[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164263910
• PubChem CID: 16402024

CALCULATED PROPERTIES

• Acid pKa: 11.7081585
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -3.581359
• LogD (pH = 7.4): -3.58138
• Log P: -3.5813584
• Molar Refractivity: 76.218 cm^3
• Polarizability: 30.179058 Å^3
• Polar Surface Area: 159.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds