1-[(2R)-4-hydroxy-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione; benzene

• ChemBase ID: 155377
• Molecular Formular: C35H34N2O5
• Molecular Mass: 562.65486
• Monoisotopic Mass: 562.2467722
• SMILES: Cc1cn(c(=O)[nH]c1=O)[C@H]1CC(C(O1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O.c1ccccc1
• Canonical SMILES: c1ccccc1.OC1C[C@@H](OC1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C29H28N2O5.C6H6/c1-20-18-31(28(34)30-27(20)33)26-17-24(32)25(36-26)19-35-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-2-4-6-5-3-1/h2-16,18,24-26,32H,17,19H2,1H3,(H,30,33,34);1-6H/t24?,25?,26-;/m1./s1
• InChIKey: UYUKMLBIHCJKDF-XJZYHIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-4-hydroxy-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione; benzene
• IUPAC Traditional name: 1-[(2R)-4-hydroxy-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione; benzene
• Synonyms: 5′-O-Tritylthymidine

Database IDs

• CAS Number: 7791-71-1
• MDL Number: MFCD00038462
• PubChem SID: 162249515; 24899941
• PubChem CID: 16219999

CALCULATED PROPERTIES

• Acid pKa: 9.960286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.681013
• LogD (pH = 7.4): 4.679848
• Log P: 4.681028
• Molar Refractivity: 135.2134 cm^3
• Polarizability: 52.477596 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~98%
• Empirical Formula (Hill Notation): C29H28N2O5