[(3S)-3-amino-3-carboxypropyl](1,3-dimethyl-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methylsulfanium

• ChemBase ID: 197285
• Molecular Formular: C11H17N3O5S
• Molecular Mass: 303.33478
• Monoisotopic Mass: 303.08889166
• SMILES: n1(c(c(c(=O)n(c1=O)C)[S+](CC[C@@H](C(=O)O)N)C)[O-])C
• Canonical SMILES: N[C@H](C(=O)O)CC[S+](c1c([O-])n(C)c(=O)n(c1=O)C)C
• InChI: InChI=1S/C11H17N3O5S/c1-13-8(15)7(9(16)14(2)11(13)19)20(3)5-4-6(12)10(17)18/h6H,4-5,12H2,1-3H3,(H-,15,16,17,18)/t6-,20?/m0/s1
• InChIKey: QPYWDEBBLFBZMU-NUMTUQHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S)-3-amino-3-carboxypropyl](1,3-dimethyl-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methylsulfanium
• IUPAC Traditional name: [(3S)-3-amino-3-carboxypropyl](1,3-dimethyl-4-oxido-2,6-dioxopyrimidin-5-yl)methylsulfanium

Database IDs

• PubChem SID: 164253195
• PubChem CID: 16398937

CALCULATED PROPERTIES

• Acid pKa: 1.8076078
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.897805
• LogD (pH = 7.4): -6.859643
• Log P: -2.1259654
• Molar Refractivity: 92.5426 cm^3
• Polarizability: 28.400675 Å^3
• Polar Surface Area: 127.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds